Basic information
- CAS
755698-73-8- Standard SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(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
JPUVFTMCVQSFAF-UHFFFAOYSA-N- Molecular formula
- C8F17CH2CH2SCH2CH2C(O)NHC(CH3)2CH2SO3H
- Average molar mass
- 687.4 g/mol
- Monoisotopic mass
- 687.0405792
Names & identifiers
- Preferred name
- 8:2 Fluorotelomer thioether amido sulfonic acid
- IUPAC
- 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoylamino]-2-methylpropane-1-sulfonic acid
Names & synonyms
8:2 Fluorotelomer thioether amido sulfonic acidDTXSID30892334755698-73-8RefChem:312376DTXCID601079492n:2 FTSAASAs n=8n:2 FTSAASAs n=4_posSCHEMBL298311132-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propanamido}-2-methylpropane-1-sulfonic acidNS000748608:2 fluorotelomer thia propanoamido dimethyl ethyl sulfonate
Database identifiers
- CAS
755698-73-8- PubChem CID
- 15936166
- DTXSID
DTXSID30892334- Nikkaji
- J3.422.092A
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 15
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,040
Experimental & physicochemical properties
PFAS
PFAS (n:2 fluorotelomer thio alkyl amido sulfonic acids, n=4)
PFAS -> Other/unspecified
PFAS (n:2 fluorotelomer thio alkyl amido sulfonic acids, n=4_pos)
PFAS
PFAS -> Fluorotelomer based substances
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Uses
non-polymer PFAS -> Fire-Fighting Foam -> Aqueous film-forming foams (AFFF)
• AFFF [Ref: https://doi.org/10.1021/es301465n]
Use Classification
PFAS (n:2 fluorotelomer thio alkyl amido sulfonic acids, n=4_pos)
PFAS (n:2 fluorotelomer thio alkyl amido sulfonic acids, n=4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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