4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid
Basic information
- CAS
156629-59-3- Standard SMILES
O=C(O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1- InChIKey
YXJBPPSCOPYQHY-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO4S
- Average molar mass
- 309.73 g/mol
- Monoisotopic mass
- 308.9862566
Names & identifiers
- Preferred name
- 4-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid
- IUPAC
- 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoic acid
- English name
- 4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBOXYLIC ACID
- Molecular formula
- C13H8ClNO4S
- Molecular weight
- 309.72
Names & synonyms
156629-59-34-[(4-Chlorophenyl)thio]-3-nitrobenzoic acid4-((4-Chlorophenyl)thio)-3-nitrobenzoic acid4-(4-chlorophenyl)sulfanyl-3-nitrobenzoic acid4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzenecarboxylic acid4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzoic acid4-(4-chlorophenylthio)-3-nitrobenzoic acidMaybridge1_001358SCHEMBL1923978HMS545F16DTXSID10351656YXJBPPSCOPYQHY-UHFFFAOYSA-N
Show more names
RARECHEM AL BE 0993Benzoic acid, 4-[(4-chlorophenyl)thio]-3-nitro-
CCG-56015SBB071890AKOS00105052211N-505SST450271534-((4-Chlorophenyl)thio)-3-nitrobenzoicacid4-(4-Chlorophenylthio)-3-nitro-benzoic acidSR-01000645006-1
Database identifiers
- CAS
156629-59-3- PubChem CID
- 706197
- DTXSID
DTXSID10351656
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 217 °C · 217 °C
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Related reactions
2 records
Compound notes
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