Basic information
- CAS
69013-34-9- Standard SMILES
CN(CCOP(=O)(O)O)S(=O)(=O)c1ccc(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1- InChIKey
PUQQCLQURHMROM-UHFFFAOYSA-N- Molecular formula
- C19H13F19NO7PS
- Average molar mass
- 791.3 g/mol
- Monoisotopic mass
- 790.984695
Names & identifiers
- Preferred name
- N-Methyl-4-[[4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl]oxy]-N-[2-(phosphonooxy)ethyl]benzenesulfonamide
- IUPAC
- 2-[methyl-[4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxyphenyl]sulfonylamino]ethyl dihydrogen phosphate
Names & synonyms
DTXSID1071953NS000111482-(N-Methyl-4-{[1,1,1,5,5,6,6,6-octafluoro-4-(pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxy}benzene-1-sulfonamido)ethyl dihydrogen phosphateN-Methyl-4-((4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl)oxy)-N-(2-(phosphonooxy)ethyl)-BenzenesulfonamideN-Methyl-4-[[4,4,5,5,5-pentafluoro-3-(pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-pentenyl]oxy]-N-[2-(phosphonooxy)ethyl]benzenesulfonamide
Database identifiers
- CAS
69013-34-9- PubChem CID
- 112232
- DTXSID
DTXSID1071953
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,290
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> OECD Category
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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