Basic information
- Standard SMILES
O=C(O)c1ccc(SCc2ccccc2C(=O)OCC(Cl)(Cl)Cl)cc1- InChIKey
KINVQLCPNIEERC-UHFFFAOYSA-N- Molecular formula
- C17H13Cl3O4S
- Average molar mass
- 419.7 g/mol
Names & identifiers
- Preferred name
- 2-(4-Carboxy-phenylsulfanylmethyl)-benzoic acid 2,2,2-trichloro-ethyl ester
- IUPAC
- 4-[[2-(2,2,2-trichloroethoxycarbonyl)phenyl]methylsulfanyl]benzoic acid
Names & synonyms
SCHEMBL979618KINVQLCPNIEERC-UHFFFAOYSA-N2-(4-Carboxy-phenylsulfanylmethyl)-benzoic acid 2,2,2-trichloro-ethyl ester
Database identifiers
- PubChem CID
- 66865243
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 461
Related reactions
4 records
Compound notes
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