Basic information
- CAS
778523-51-6- Standard SMILES
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1- InChIKey
RBHRIWMPJOQTPX-UHFFFAOYSA-N- Molecular formula
- C19H6Cl4F11NO6S
- Average molar mass
- 727.1 g/mol
- Monoisotopic mass
- 724.849429
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrachloro-6-[(3-{[(undecafluoropentyl)sulfonyl]oxy}phenyl)carbamoyl]benzoic acid
- IUPAC
- 2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]carbamoyl]benzoic acid
Names & synonyms
DTXSID308676682,3,4,5-Tetrachloro-6-[(3-{[(undecafluoropentyl)sulfonyl]oxy}phenyl)carbamoyl]benzoic acid778523-51-6NS000114282,3,4,5-Tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonyl)oxy]phenyl}carbamoyl)benzoic acid
Database identifiers
- CAS
778523-51-6- PubChem CID
- 110520
- DTXSID
DTXSID30867668
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,140
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> Other/unspecified
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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