| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:39:36 UTC |
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| Update Date | 2016-11-09 01:14:24 UTC |
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| Accession Number | CHEM011490 |
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| Identification |
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| Common Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonic 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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| 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonate | Generator | | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonate | Generator | | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonic acid | Generator |
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| Chemical Formula | C8H5F13O3S |
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| Average Molecular Mass | 428.160 g/mol |
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| Monoisotopic Mass | 427.975 g/mol |
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| CAS Registry Number | 27619-97-2 |
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| IUPAC Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid |
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| Traditional Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid |
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| SMILES | OS(=O)(=O)CCC(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/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) |
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| InChI Key | VIONGDJUYAYOPU-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 | - Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- 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 | splash10-004i-0300900000-25b7c25345e89560de8a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009200000-9a0e1d550a3768e49e58 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1900000000-18343914eb7f10be30e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2960200000-ec0dc93827dfaab9841e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000500000-a8eacfa11c156a9e8359 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9002000000-e9dd819c519269f19b62 | 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 | 119688 |
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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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