2-(3-Chlorophenylthio)benzoic acid
Basic information
- CAS
13420-58-1- Standard SMILES
O=C(O)c1ccccc1Sc1cccc(Cl)c1- InChIKey
JEJVFFQDODZHIV-UHFFFAOYSA-N- Molecular formula
- C13H9ClO2S
- Average molar mass
- 264.73 g/mol
- Monoisotopic mass
- 264.0011784
Names & identifiers
- Preferred name
- 2-(3-Chlorophenylthio)benzoic acid
- IUPAC
- 2-(3-chlorophenyl)sulfanylbenzoic acid
- English name
- 2-(3-chlorophenylthio)benzoic acid
- Molecular formula
- C13H9ClO2S
- Molecular weight
- 264.72736
Names & synonyms
2-(3-Chlorophenylthio)benzoic acidK5S7925TXUEINECS 236-529-02-[(3-chlorophenyl)thio]benzoic acidBenzoic acid, 2-((3-chlorophenyl)thio)-DTXSID80158593O-(M-CHLOROPHENYLTHIO)BENZOIC ACID2-((3-CHLOROPHENYL)THIO)BENZOIC ACIDRefChem:84230DTXCID2081084236-529-013420-58-1
Show more names
Benzoic acid, 2-[(3-chlorophenyl)thio]-
2-(3-chlorophenyl)sulfanylbenzoic acidUNII-K5S7925TXU2-[(3-CHLOROPHENYL)SULFANYL]BENZOIC ACIDSCHEMBL232529AKOS005065430NS00024332
Database identifiers
- CAS
13420-58-1- PubChem CID
- 83429
- DTXSID
DTXSID80158593- UNII
- K5S7925TXU
- EC Number
- 236-529-0
- Nikkaji
- J317.875G
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- FDA UNII
- 5 S7925TXU · K5S7925TXU
Related reactions
3 records
Compound notes
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