5-[[4-[4-[(3-Carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
Basic information
- CAS
144790-53-4- Standard SMILES
O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cc(C(=O)O)c(O)c(S(=O)(=O)O)c4)cc3)cc2)cc(S(=O)(=O)O)c1O- InChIKey
LLVJOTOBECBOEE-UHFFFAOYSA-N- Molecular formula
- C26H20N2O16S4
- Average molar mass
- 744.7 g/mol
- Monoisotopic mass
- 743.96956725
Names & identifiers
- Preferred name
- 5-[[4-[4-[(3-Carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
- IUPAC
- 5-[[4-[4-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
Names & synonyms
144790-53-45-[[4-[4-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acidCHEMBL445617DTXSID203323903,3'-[[1,1'-Biphenyl]-4,4'-diylbis(sulfonylazanediyl)]bis(6-hydroxy-5-sulfobenzoic acid)Benzoic acid, 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(sulfonylimino)]bis[6-hydroxy-5-sulfo-5-[[4-[4-[(3-carboxy-4-hydroxy-5-sulfo-phenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfo-benzoic acid
Database identifiers
- CAS
144790-53-4- PubChem CID
- 454575
- DTXSID
DTXSID20332390- ChEMBL
CHEMBL445617- Nikkaji
- J555.730E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 350 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,490
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Compound notes
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