| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:49:55 UTC |
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| Update Date | 2016-11-09 01:14:30 UTC |
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| Accession Number | CHEM012113 |
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| Identification |
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| Common Name | 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-1-heptanesulfonic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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| Pentadecafluoroheptane-1-sulfonate | Generator | | Pentadecafluoroheptane-1-sulphonate | Generator | | Pentadecafluoroheptane-1-sulphonic acid | Generator | | Perfluoroheptanesulfonate | Generator | | Perfluoroheptanesulphonate | Generator | | Perfluoroheptanesulphonic acid | Generator |
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| Chemical Formula | C7HF15O3S |
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| Average Molecular Mass | 450.120 g/mol |
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| Monoisotopic Mass | 449.941 g/mol |
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| CAS Registry Number | 375-92-8 |
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| IUPAC Name | pentadecafluoroheptane-1-sulfonic acid |
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| Traditional Name | pentadecafluoroheptane-1-sulfonic acid |
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| SMILES | OS(=O)(=O)C(F)(F)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/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25) |
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| InChI Key | OYGQVDSRYXATEL-UHFFFAOYSA-N |
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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
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organofluoride
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-4697200000-8eaf1511280d99d675f5 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-0002-0000900000-6d7d70ed96726bc23786 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000900000-b1b456309cf71a49e08b | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000900000-40fc1e4bf301a149b6a8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0501900000-c9e85fe7da45abf7b222 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fsi-0003900000-52379720a37e215d727f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-0900000000-81bb74fe97f82064dfbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0970200000-2a54ef4544fe95c22a90 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-7000900000-fd8309989bb4b5d8d10b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0895000000-eaa7079b400fc168a899 | 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 | HMDB0256321 |
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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 | 61137 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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