Basic information
- CAS
50598-29-3- Standard SMILES
O=S(=O)(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
GRXIBAUTCQPULC-UHFFFAOYSA-N- Molecular formula
- C15H8F17NO2S
- Average molar mass
- 589.27 g/mol
- Monoisotopic mass
- 589.00042924
Names & identifiers
- Preferred name
- 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)-
- IUPAC
- N-benzyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
- English name
- N-benzylheptadecafluorooctane-1-sulphonamide
- Molecular formula
- C15H8F17NO2S
- Molecular weight
- 589.27
Names & synonyms
N-Benzylheptadecafluorooctane-1-sulphonamide50598-29-31-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)-EINECS 256-640-8DTXSID20685571,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(phenylmethyl)-1-octanesulfonamideRefChem:435164DTXCID3040857256-640-8N-benzyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamideSCHEMBL5377412N-Benzylperfluorooctanesulfonamide
Show more names
N-Benzylheptadecafluorooctane-1-sulfonamide
DB-255634NS00011331
Database identifiers
- CAS
50598-29-3- PubChem CID
- 170860
- DTXSID
DTXSID2068557
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 885
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> OECD Category
PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
Physicochemical properties
- Boiling point
- 343.6 · 343.6±52.0 °C(Predicted)
- Density
- 1.633 · 1.633±0.06 g/cm3(Predicted)
- pka
- 7.81 · 7.81±0.40(Predicted)
- EPA Substance Registry System
- 1 · 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)- (50598-29-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Uses• Aqueous mixture preventing the burning of very volatile hydrocarbons [Ref: CAS2019 (DE2315326)]
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing Information1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)-: INACTIVE
Related reactions
4 records
Compound notes
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