4-Methoxy-5-{[(2-methoxy-3-nitro-5-sulfophenyl)carbamoyl]amino}-2-nitrobenzene-1-sulfonic acid
Basic information
- CAS
88-31-3- Standard SMILES
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1NC(=O)Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1OC- InChIKey
GQYQMNFJTDNODX-UHFFFAOYSA-N- Molecular formula
- C15H14N4O13S2
- Average molar mass
- 522.4 g/mol
- Monoisotopic mass
- 521.99987886
Names & identifiers
- Preferred name
- 4-Methoxy-5-{[(2-methoxy-3-nitro-5-sulfophenyl)carbamoyl]amino}-2-nitrobenzene-1-sulfonic acid
- IUPAC
- 4-methoxy-3-[(2-methoxy-4-nitro-5-sulfophenyl)carbamoylamino]-5-nitrobenzenesulfonic acid
Names & synonyms
SCHEMBL27857853DTXSID00236746NS000392504-Methoxy-5-{[(2-methoxy-3-nitro-5-sulfophenyl)carbamoyl]amino}-2-nitrobenzene-1-sulfonic acid
Database identifiers
- CAS
88-31-3- PubChem CID
- 66610
- DTXSID
DTXSID00236746
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 277 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 982
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