5-[[3-[(3-carboxy-4-oxidanyl-5-sulfo-phenyl)sulfamoyl]-2,4,6-trimethyl-phenyl]sulfonylamino]-2-oxidanyl-3-sulfo-benzoic acid

Systemtic Name: 5-[[3-[(3-carboxy-4-oxidanyl-5-sulfo-phenyl)sulfamoyl]-2,4,6-trimethyl-phenyl]sulfonylamino]-2-oxidanyl-3-sulfo-benzoic acid Openeye Name: 5-[[3-[(3-carboxy-4-hydroxy-5-sulfo-phenyl)sulfamoyl]-2,4,6-trimethyl-phenyl]sulfonylamino]-2-hydroxy-3-sulfo-benzoic acid CAS Name: 5-[[3-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]-2,4,6-trimethylphenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid IUPAC Name: 5-[[3-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]-2,4,6-trimethylphenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid Traditional Name: 5-[[3-[(3-carboxy-4-hydroxy-5-sulfo-phenyl)sulfamoyl]-2,4,6-trimethyl-phenyl]sulfonylamino]-2-hydroxy-3-sulfo-benzoic acid Formula: C23H22N2O16S4 MolecularWeight: 710.68458

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1S(=O)(=O)NC2=CC(=C(C(=C2)C(=O)O)O)S(=O)(=O)O)C)S(=O)(=O)NC3=CC(=C(C(=C3)C(=O)O)O)S(=O)(=O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1S(=O)(=O)NC2=CC(=C(C(=C2)C(=O)O)O)S(=O)(=O)O)C)S(=O)(=O)NC3=CC(=C(C(=C3)C(=O)O)O)S(=O)(=O)O)C

InChI

InChI=1S/C23H22N2O16S4/c1-9-4-10(2)21(43(34,35)25-13-6-15(23(30)31)19(27)17(8-13)45(39,40)41)11(3)20(9)42(32,33)24-12-5-14(22(28)29)18(26)16(7-12)44(36,37)38/h4-8,24-27H,1-3H3,(H,28,29)(H,30,31)(H,36,37,38)(H,39,40,41)