3-(Perfluorohexanesulfonamido)-N,N,N-trimethylpropan-1-aminium
Basic information
- CAS
70248-51-0- Standard SMILES
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
OWBYGXNKMFLAMD-UHFFFAOYSA-N- Molecular formula
- C12H16F13N2O2S+
- Average molar mass
- 499.31 g/mol
- Monoisotopic mass
- 499.07249
Names & identifiers
- Preferred name
- 3-(Perfluorohexanesulfonamido)-N,N,N-trimethylpropan-1-aminium
- IUPAC
- trimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Names & synonyms
3-(Perfluorohexanesulfonamido)-N,N,N-trimethylpropan-1-aminiumqaPFSMa n=6SCHEMBL31085371DTXSID5086623970248-51-0NS00011416N-Trimethylammoniopropyl perfluorohexane sulfonamideN,N,N-Trimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamido)propan-1-aminium
Database identifiers
- CAS
70248-51-0- PubChem CID
- 104103
- DTXSID
DTXSID50866239- Nikkaji
- J269.455G
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 1
- Complexity
- 705
Experimental & physicochemical properties
PFAS
PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
PFAS (perfluoroalkanesulfonamido quaternary ammonium, n=6)
PFAS -> Other/unspecified
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Uses• AFFF (detected) [Ref: https://doi.org/10.1021/acs.est.6b05843]
Use ClassificationPFAS (perfluoroalkanesulfonamido quaternary ammonium, n=6)
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Compound notes
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