Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:08:19 UTC |
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Update Date | 2016-11-09 01:22:58 UTC |
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Accession Number | CHEM043658 |
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Identification |
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Common Name | 1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulfonic acid |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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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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1,1,2,2-Tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulfonate | Generator | 1,1,2,2-Tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulphonate | Generator | 1,1,2,2-Tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulphonic acid | Generator | 2-[1-(Hydroxydifluoromethyl)-1,2,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonate | Generator | 2-[1-(Hydroxydifluoromethyl)-1,2,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulphonate | Generator | 2-[1-(Hydroxydifluoromethyl)-1,2,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulphonic acid | Generator |
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Chemical Formula | C5H2F10O5S |
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Average Molecular Mass | 364.110 g/mol |
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Monoisotopic Mass | 363.946 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulfonic acid |
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Traditional Name | 1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethanesulfonic acid |
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SMILES | OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(O)(=O)=O)C(F)(F)F |
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InChI Identifier | InChI=1S/C5H2F10O5S/c6-1(2(7,8)9,3(10,11)16)20-4(12,13)5(14,15)21(17,18)19/h16H,(H,17,18,19) |
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InChI Key | OGSIMMYBSZDLSX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfonic acids and derivatives |
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Sub Class | Organosulfonic acids and derivatives |
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Direct Parent | Organosulfonic acids |
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Alternative Parents | |
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Substituents | - Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Fluorohydrin
- Halohydrin
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Alcohol
- Alkyl halide
- Alkyl fluoride
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-00lv-0918000000-031c32762f65dcb25e56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ea-0309000000-e79702f421c3ad19160b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-0910000000-d775034c634aef00c2ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-61635477d488fdf92b67 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01po-0906000000-54e5118b5573ad8c3b50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01pp-5749000000-50b1a7433bdfcc595e94 | 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 | 101380440 |
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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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