| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:50:44 UTC |
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| Update Date | 2016-11-09 01:14:31 UTC |
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| Accession Number | CHEM012168 |
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| Identification |
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| Common Name | Potassium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- 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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| Potassium tridecafluorohexane-1-sulfonic acid | Generator | | Potassium tridecafluorohexane-1-sulphonate | Generator | | Potassium tridecafluorohexane-1-sulphonic acid | Generator |
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| Chemical Formula | C6F13KO3S |
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| Average Molecular Mass | 438.200 g/mol |
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| Monoisotopic Mass | 437.900 g/mol |
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| CAS Registry Number | 3871-99-6 |
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| IUPAC Name | potassium tridecafluorohexane-1-sulfonate |
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| Traditional Name | potassium tridecafluorohexane-1-sulfonate |
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| SMILES | [K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1 |
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| InChI Key | RSCGQEBKFSGWJT-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Alkyl halides |
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| Sub Class | Alkyl fluorides |
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| Direct Parent | Perfluoroalkyl sulfonic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Perfluoroalkyl sulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Organic metal halide
- Organic alkali metal salt
- Organofluoride
- Organic salt
- Organic potassium salt
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organosulfur compound
- 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 | splash10-00m0-0409500000-289ebc6d9c8270989325 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-0009200000-79254d54e0d14bc2bdf4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1910000000-70f22c333d74ab094610 | 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 | 77477 |
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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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