2-oxidanyl-5-[(4-sulfocyclohexa-1,3-dien-1-yl)carbamoyl]benzenesulfonic acid

Systemtic Name: 2-oxidanyl-5-[(4-sulfocyclohexa-1,3-dien-1-yl)carbamoyl]benzenesulfonic acid Openeye Name: 2-hydroxy-5-[(4-sulfocyclohexa-1,3-dien-1-yl)carbamoyl]benzenesulfonic acid CAS Name: 2-hydroxy-5-[oxo-[(4-sulfo-1-cyclohexa-1,3-dienyl)amino]methyl]benzenesulfonic acid IUPAC Name: 2-hydroxy-5-[(4-sulfocyclohexa-1,3-dien-1-yl)carbamoyl]benzenesulfonic acid Traditional Name: 2-hydroxy-5-[(4-sulfocyclohexa-1,3-dien-1-yl)carbamoyl]besylic acid Formula: C13H13NO8S2 MolecularWeight: 375.37422

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=CC=C1NC(=O)C2=CC(=C(C=C2)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1CC(=CC=C1NC(=O)C2=CC(=C(C=C2)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C13H13NO8S2/c15-11-6-1-8(7-12(11)24(20,21)22)13(16)14-9-2-4-10(5-3-9)23(17,18)19/h1-2,4,6-7,15H,3,5H2,(H,14,16)(H,17,18,19)(H,20,21,22)