Basic information
- CAS
128950-13-0- Standard SMILES
O=C(O)c1cccc(Sc2ccc(O)cc2)c1- InChIKey
IKZIEHJSODHPOB-UHFFFAOYSA-N- Molecular formula
- C13H10O3S
- Average molar mass
- 246.28 g/mol
- Monoisotopic mass
- 246.03506535
Names & identifiers
- Preferred name
- 3-[(4-Hydroxyphenyl)sulfanyl]benzoic acid
- IUPAC
- 3-(4-hydroxyphenyl)sulfanylbenzoic acid
Names & synonyms
128950-13-03-[(4-Hydroxyphenyl)sulfanyl]benzoic acidSCHEMBL14471210DTXSID20563465
Database identifiers
- CAS
128950-13-0- PubChem CID
- 14739701
- DTXSID
DTXSID20563465- Nikkaji
- J764.181H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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