4-(((4-Methoxyphenyl)sulfinyl)methyl)-3-nitrobenzoic acid
Basic information
- CAS
110046-45-2- Standard SMILES
COc1ccc(S(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1- InChIKey
XNNUHFSFYGDWNF-UHFFFAOYSA-N- Molecular formula
- C15H13NO6S
- Average molar mass
- 335.3 g/mol
- Monoisotopic mass
- 335.04635831
Names & identifiers
- Preferred name
- 4-(((4-Methoxyphenyl)sulfinyl)methyl)-3-nitrobenzoic acid
- IUPAC
- 4-[(4-methoxyphenyl)sulfinylmethyl]-3-nitrobenzoic acid
Names & synonyms
NSC635221110046-45-24-(((4-Methoxyphenyl)sulfinyl)methyl)-3-nitrobenzoic acidBenzoic acid, 4-(((4-methoxyphenyl)sulfinyl)methyl)-3-nitro-4-[[(4-Methoxyphenyl)sulfinyl]methyl]-3-nitrobenzoic acidDTXSID50911470NSC-6352214-[(4-methoxyphenyl)sulfinylmethyl]-3-nitro-benzoic acid4-[(4-Methoxybenzene-1-sulfinyl)methyl]-3-nitrobenzoic acid3-(Hydroxy(oxido)amino)-4-(((4-methoxyphenyl)sulfinyl)methyl)benzoic acid
Database identifiers
- CAS
110046-45-2- PubChem CID
- 366595
- DTXSID
DTXSID50911470
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 457
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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