2-oxidanyl-4-[(5-sulfocyclohexa-1,5-dien-1-yl)carbonylamino]benzenesulfonic acid

Systemtic Name: 2-oxidanyl-4-[(5-sulfocyclohexa-1,5-dien-1-yl)carbonylamino]benzenesulfonic acid Openeye Name: 2-hydroxy-4-[(5-sulfocyclohexa-1,5-diene-1-carbonyl)amino]benzenesulfonic acid CAS Name: 2-hydroxy-4-[[oxo-(5-sulfo-1-cyclohexa-1,5-dienyl)methyl]amino]benzenesulfonic acid IUPAC Name: 2-hydroxy-4-[(5-sulfocyclohexa-1,5-diene-1-carbonyl)amino]benzenesulfonic acid Traditional Name: 2-hydroxy-4-[(5-sulfocyclohexa-1,5-diene-1-carbonyl)amino]besylic acid Formula: C13H13NO8S2 MolecularWeight: 375.37422

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)O)S(=O)(=O)O

Isomeric SMILES

C1CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C13H13NO8S2/c15-11-7-9(4-5-12(11)24(20,21)22)14-13(16)8-2-1-3-10(6-8)23(17,18)19/h2,4-7,15H,1,3H2,(H,14,16)(H,17,18,19)(H,20,21,22)