4-(((4-Methoxyphenyl)thio)methyl)-3-nitrobenzoic acid
Basic information
- CAS
103439-89-0- Standard SMILES
COc1ccc(SCc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1- InChIKey
FUMAXMUVRHUZST-UHFFFAOYSA-N- Molecular formula
- C15H13NO5S
- Average molar mass
- 319.3 g/mol
- Monoisotopic mass
- 319.05144369
Names & identifiers
- Preferred name
- 4-(((4-Methoxyphenyl)thio)methyl)-3-nitrobenzoic acid
- IUPAC
- 4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzoic acid
Names & synonyms
NSC635230103439-89-04-(((4-Methoxyphenyl)thio)methyl)-3-nitrobenzoic acidBenzoic acid, 4-(((4-methoxyphenyl)thio)methyl)-3-nitro-4-[[(4-Methoxyphenyl)thio]methyl]-3-nitrobenzoic acid4-{[(4-methoxyphenyl)sulfanyl]methyl}-3-nitrobenzoic acidDTXSID20908413NSC-6352304-[(4-methoxyphenyl)sulfanylmethyl]-3-nitro-benzoic acid3-(Hydroxy(oxido)amino)-4-(((4-methoxyphenyl)thio)methyl)benzoic acid
Database identifiers
- CAS
103439-89-0- PubChem CID
- 366604
- DTXSID
DTXSID20908413
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 392
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Compound notes
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