3,3'-Sulfinylbis(6-hydroxy-5-nitrobenzoic acid)
Basic information
- CAS
62919-41-9- Standard SMILES
O=C(O)c1cc(S(=O)c2cc(C(=O)O)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O- InChIKey
WBAWLLQZNQVNJI-UHFFFAOYSA-N- Molecular formula
- C14H8N2O11S
- Average molar mass
- 412.29 g/mol
- Monoisotopic mass
- 411.98488025
Names & identifiers
- Preferred name
- 3,3'-Sulfinylbis(6-hydroxy-5-nitrobenzoic acid)
- IUPAC
- 5-(3-carboxy-4-hydroxy-5-nitrophenyl)sulfinyl-2-hydroxy-3-nitrobenzoic acid
Names & synonyms
62919-41-93,3'-Sulfinylbis(6-hydroxy-5-nitrobenzoic acid)DTXSID10491586
Database identifiers
- CAS
62919-41-9- PubChem CID
- 12337643
- DTXSID
DTXSID10491586
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 243 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 634
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Compound notes
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