Basic information
- CAS
118939-05-2- Standard SMILES
CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1- InChIKey
JPZAIINPMVVSEN-UHFFFAOYSA-N- Molecular formula
- C9H9ClO4S
- Average molar mass
- 248.68 g/mol
- Monoisotopic mass
- 247.9910076
Names & identifiers
- Preferred name
- 2-Chloro-4-(ethylsulfonyl)benzoic acid
- IUPAC
- 2-chloro-4-ethylsulfonylbenzoic acid
Names & synonyms
2-chloro-4-(ethylsulfonyl)benzoic acid118939-05-2Benzoic acid, 2-chloro-4-(ethylsulfonyl)-2-CHLORO-4-(ETHANESULFONYL)BENZOIC ACIDSCHEMBL1017556DTXSID10152266JPZAIINPMVVSEN-UHFFFAOYSA-N
Database identifiers
- CAS
118939-05-2- PubChem CID
- 189593
- DTXSID
DTXSID10152266- Nikkaji
- J416.779A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 333
Related reactions
4 records
Compound notes
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