4-(2-Carboxy-phenylsulfanyl)-3-nitro-benzoic acid
Basic information
- CAS
6525-41-3- Standard SMILES
O=C(O)c1ccc(Sc2ccccc2C(=O)O)c([N+](=O)[O-])c1- InChIKey
FVMQSMJTJFRWBR-UHFFFAOYSA-N- Molecular formula
- C14H9NO6S
- Average molar mass
- 319.29 g/mol
- Monoisotopic mass
- 319.01505818
Names & identifiers
- Preferred name
- 4-(2-Carboxy-phenylsulfanyl)-3-nitro-benzoic acid
- IUPAC
- 4-(2-carboxyphenyl)sulfanyl-3-nitrobenzoic acid
Names & synonyms
ST510296944-[(2-carboxyphenyl)sulfanyl]-3-nitrobenzoic acid6525-41-3Oprea1_2420014-(2-carboxy-phenylsulfanyl)-3-nitro-benzoic acidSCHEMBL4003277DTXSID80393407FVMQSMJTJFRWBR-UHFFFAOYSA-NAKOS002137982NCGC00320125-012-(4-carboxy-2-nitrophenylthio)benzoic acid4-(2-Carboxyphenylthio)-3-nitrobenzoic acid
Show more names
EU-0030113AB01316921-02SR-01000102804SR-01000102804-1
Database identifiers
- CAS
6525-41-3- PubChem CID
- 3534236
- DTXSID
DTXSID80393407
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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