Basic information
- CAS
3820-83-5- Standard SMILES
CCN(CCOP(=O)(O)O)S(=O)(=O)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
JRSUJBJSUYPODE-UHFFFAOYSA-N- Molecular formula
- C12H11F17NO6PS
- Average molar mass
- 651.23 g/mol
- Monoisotopic mass
- 650.977324
Names & identifiers
- Preferred name
- 2-(N-ethylperfluorooctanesulfonamido)ethyl phosphate
- IUPAC
- 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl dihydrogen phosphate
- English name
- N-ethylheptadecafluoro-N-[2-(phosphonooxy)ethyl]octanesulphonamide
- Molecular formula
- C12H11F17NO6PS
- Molecular weight
- 651.23
Names & synonyms
2-(N-ethylperfluorooctanesulfonamido)ethyl phosphateRefChem:4615383820-83-5SAmPAP2WAL15E46NN-ethylheptadecafluoro-N-[2-(phosphonooxy)ethyl]octanesulphonamide1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-(phosphonooxy)ethyl)-N-ethyl-N-[2-(phosphonooxy)ethyl]perfluorooctanesulfonamideN-Ethylheptadecafluoro-N-(2-(phosphonooxy)ethyl)octanesulphonamide1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(phosphonooxy)ethyl]-EINECS 223-317-8Azane; 2-(Ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl)Amino)Ethyl Dihydrogen Phosphate
Show more names
N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(phosphonooxy)ethyl]-1-octanesulfonamideN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-1-octanesulfonamide dihydrogen phosphate ester
UNII-2WAL15E46N2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl dihydrogen phosphateDTXSID8063204SCHEMBL10358857EtFOSE-based phosphate monoesterJRSUJBJSUYPODE-UHFFFAOYSA-NFC 161FA103041
Database identifiers
- CAS
3820-83-5- PubChem CID
- 77442
- DTXSID
DTXSID8063204- UNII
- 2WAL15E46N
- EC Number
- 223-317-8
- Nikkaji
- J217.702A
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,000
Experimental & physicochemical properties
PFAS
PFAS -> Perfluoroalkylphosphates/phosphinates/phosphate esters
PFAS -> non-polymer
PFAS -> Other/unspecified
PFAS -> PFalkylsulfonamidophosphate ester (SAmPAP)
PFAS -> Other/unspecified
PFAS -> OECD Category
Collision Cross Section216.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: PFAS]
Physicochemical properties
- Boiling point
- 422.1 · 422.1±55.0 °C(Predicted)
- Density
- 1.743 · 1.743±0.06 g/cm3(Predicted)
- pka
- 1.8 · 1.80±0.10(Predicted)
- FDA UNII
- 2 WAL15E46N · 2WAL15E46N
- EPA Substance Registry System
- 1 · 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(phosphonooxy)ethyl]- (3820-83-5)
- 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 Information
Chemical: 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(phosphonooxy)ethyl]-
S - indicates a substance that is identified in a final Significant New Use Rule.
Other Safety InformationIMAP assessments - Indirect Precursors of Perfluorooctane Sulfonate (PFOS): Human health tier II assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Uses
non-polymer PFAS -> Production of Plastic and rubber -> Mold release agent in general
• Hair shampoo [Ref: CAS2019 (DE2816828)]
Use Classification
PFAS -> PFalkylsulfonamidophosphate ester (SAmPAP)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing Information1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(phosphonooxy)ethyl]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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