| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:44:10 UTC |
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| Update Date | 2016-11-09 01:15:41 UTC |
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| Accession Number | CHEM017911 |
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| Identification |
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| Common Name | 4-Methylbenzenesulfonic acid hydrate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-Methylbenzene-1-sulfonate hydrate | Generator | | 4-Methylbenzene-1-sulfonic acid hydric acid | Generator | | 4-Methylbenzene-1-sulphonate hydrate | Generator | | 4-Methylbenzene-1-sulphonic acid hydric acid | Generator | | 4-Toluene sulfonate | MeSH | | 4-Toluenesulfonic acid | MeSH | | 4-Toluenesulfonic acid ammonium salt | MeSH | | 4-Toluenesulfonic acid monohydrate | MeSH | | 4-Toluenesulfonic acid, calcium salt | MeSH | | 4-Toluenesulfonic acid, copper (2+) salt | MeSH | | 4-Toluenesulfonic acid, ion (1+) | MeSH | | 4-Toluenesulfonic acid, lithium salt | MeSH | | 4-Toluenesulfonic acid, magnesium salt | MeSH | | 4-Toluenesulfonic acid, potassium salt | MeSH | | 4-Toluenesulfonic acid, rubidium salt | MeSH | | 4-Toluenesulfonic acid, silver (+1) salt | MeSH | | 4-Toluenesulfonic acid, sodium salt | MeSH | | 4-Toluenesulfonic acid, zinc salt | MeSH | | P-Toluene sulfonate | MeSH | | P-Toluene sulphonic acid | MeSH | | P-Toluenesulfonate | MeSH | | P-Toluenesulfonate pyridinium | MeSH | | P-Toluenesulfonic acid | MeSH | | Para-toluene sulfonate | MeSH | | Para-toluenesulfonic acid | MeSH |
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| Chemical Formula | C7H10O4S |
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| Average Molecular Mass | 190.210 g/mol |
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| Monoisotopic Mass | 190.030 g/mol |
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| CAS Registry Number | 6192-52-5 |
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| IUPAC Name | 4-methylbenzene-1-sulfonic acid hydrate |
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| Traditional Name | toluenesulfonic acid hydrate |
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| SMILES | O.CC1=CC=C(C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2 |
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| InChI Key | KJIFKLIQANRMOU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzenesulfonic acids and derivatives |
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| Direct Parent | p-Methylbenzenesulfonates |
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| Alternative Parents | |
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| Substituents | - P-methylbenzenesulfonate
- Tosyl compound
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Toluene
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-f6a3969c8f7a3ae91389 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-f6a3969c8f7a3ae91389 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0900000000-f6a3969c8f7a3ae91389 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-961ca5720ee07ebc76cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-961ca5720ee07ebc76cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0900000000-961ca5720ee07ebc76cf | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 521998 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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