3-(Phenylthio)benzoic acid
Basic information
- CAS
5537-72-4- Standard SMILES
O=C(O)c1cccc(Sc2ccccc2)c1- InChIKey
WMPJADCISOEVQV-UHFFFAOYSA-N- Molecular formula
- C13H10O2S
- Average molar mass
- 230.28 g/mol
- Monoisotopic mass
- 230.04015073
Names & identifiers
- Preferred name
- 3-(Phenylthio)benzoic acid
- IUPAC
- 3-phenylsulfanylbenzoic acid
- English name
- m-(Phenylthio)benzoic acid
- Molecular formula
- C13H10O2S
- Molecular weight
- 230.28
Names & synonyms
3-(Phenylthio)benzoic acid5537-72-4NSC 113994DTXSID40203917RefChem:92724DTXCID701264083-phenylsulfanylbenzoic acid3-(phenylsulfanyl)benzoic acidNSC113994benzoic acid, 3-(phenylthio)-SCHEMBL6778027SCHEMBL28002896
Show more names
m-(Phenylthio)benzoic acid
MFCD00817005HS-4616NSC-113994DS-014350NS00033307
Database identifiers
- CAS
5537-72-4- PubChem CID
- 270874
- DTXSID
DTXSID40203917- EC Number
- 611-263-1
- Nikkaji
- J308.056K
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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