| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:52:28 UTC |
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| Update Date | 2016-11-09 01:14:32 UTC |
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| Accession Number | CHEM012260 |
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| Identification |
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| Common Name | Propanoyl fluoride, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propoxy]- |
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| Class | Small Molecule |
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| Description | |
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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 | Not Available |
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| Chemical Formula | C8F16O5S |
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| Average Molecular Mass | 512.120 g/mol |
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| Monoisotopic Mass | 511.921 g/mol |
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| CAS Registry Number | 4089-58-1 |
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| IUPAC Name | 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propoxy}propanoyl fluoride |
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| Traditional Name | 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-(fluorosulfonyl)ethoxy]propoxy}propanoyl fluoride |
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| SMILES | FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C8F16O5S/c9-1(25)2(10,4(12,13)14)28-6(18,19)3(11,5(15,16)17)29-7(20,21)8(22,23)30(24,26)27 |
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| InChI Key | KKFBQYPRBYZJNU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfonyl fluorides. Sulfonyl fluorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Sulfonyl halides |
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| Sub Class | Sulfonyl fluorides |
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| Direct Parent | Sulfonyl fluorides |
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| Alternative Parents | |
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| Substituents | - Organic sulfonic acid or derivatives
- Sulfonyl
- Sulfonyl fluoride
- Organosulfonic acid or derivatives
- Acyl fluoride
- Acyl halide
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organofluoride
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Organic oxide
- 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 | splash10-03ed-0904520000-1909517be9abe86150c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-1102970000-9381f0ad0f4e660fd4bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1911000000-4b8799ec9106d48865ec | 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 | 107223 |
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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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