| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:20:29 UTC |
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| Update Date | 2016-11-09 01:14:52 UTC |
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| Accession Number | CHEM013917 |
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| Identification |
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| Common Name | 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-methylhexane-1-sulfonamide |
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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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| 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-methylhexane-1-sulphonamide | Generator | | Tridecafluoro-N-methylhexanesulfonamide | Generator |
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| Chemical Formula | C7H4F13NO2S |
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| Average Molecular Mass | 413.150 g/mol |
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| Monoisotopic Mass | 412.976 g/mol |
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| CAS Registry Number | 68259-15-4 |
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| IUPAC Name | 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide |
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| Traditional Name | 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide |
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| SMILES | CNS(=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/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3 |
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| InChI Key | HPPDPHZGXWMRHN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl). |
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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 | Organosulfonamides |
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| Alternative Parents | |
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| Substituents | - Organic sulfonic acid amide
- Organosulfonic acid amide
- Sulfonyl
- Aminosulfonyl compound
- Alkyl fluoride
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- 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 | splash10-01po-0509300000-6e537a155e5553f0fddf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-1009000000-649fefec01d8ff0edcc4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-0900000000-06ab50860b6f07492abd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1921200000-6cdfeb4259273d6adbe8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-3009100000-d8d96281e6ec6088f487 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9582000000-6b941d233c0f9ea87510 | 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 | 109952 |
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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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