| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:04:26 UTC |
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| Update Date | 2016-08-01 19:18:34 UTC |
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| Lmdb | LMDB00898 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | N-benzenesulfonyloxy-2,2-bis(trifluoromethyl)aziridine |
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| Description | 2,2-bis(trifluoromethyl)aziridin-1-yl benzenesulfonate belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2,2-bis(trifluoromethyl)aziridin-1-yl benzenesulfonate is possibly neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2,2-Bis(trifluoromethyl)aziridin-1-yl benzenesulfonic acid | Generator | | 2,2-Bis(trifluoromethyl)aziridin-1-yl benzenesulphonate | Generator | | 2,2-Bis(trifluoromethyl)aziridin-1-yl benzenesulphonic acid | Generator |
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| Chemical Formula | C10H7F6NO3S |
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| Average Molecular Weight | 335.22 |
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| Monoisotopic Molecular Weight | 335.005083241 |
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| IUPAC Name | 2,2-bis(trifluoromethyl)aziridin-1-yl benzenesulfonate |
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| Traditional Name | 2,2-bis(trifluoromethyl)aziridin-1-yl benzenesulfonate |
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| CAS Registry Number | Not Available |
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| SMILES | FC(F)(F)C1(CN1OS(=O)(=O)C1=CC=CC=C1)C(F)(F)F |
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| InChI Identifier | InChI=1S/C10H7F6NO3S/c11-9(12,13)8(10(14,15)16)6-17(8)20-21(18,19)7-4-2-1-3-5-7/h1-5H,6H2 |
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| InChI Key | CKWMYBMYJVUCMK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzenesulfonic acids and derivatives |
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| Direct Parent | Benzenesulfonic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aziridine
- Azacycle
- Organoheterocyclic compound
- Alkyl fluoride
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alkyl halide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | 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 | splash10-000i-0209000000-6aa75a8d71e0d5e14d45 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0553-1904000000-3a4e2a83a7621569612d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w29-9000000000-5778521fb0fb82d99dfb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0209000000-662b151a8fe08a379259 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0903000000-8fa1a16e6811173e2999 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9610000000-0f21af3aeab6bab955cd | Spectrum |
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