2-azanyl-5-[(3-sulfanyl-4-sulfo-phenyl)carbamoyl]benzenesulfonic acid

Systemtic Name: 2-azanyl-5-[(3-sulfanyl-4-sulfo-phenyl)carbamoyl]benzenesulfonic acid Openeye Name: 2-amino-5-[(3-sulfanyl-4-sulfo-phenyl)carbamoyl]benzenesulfonic acid CAS Name: 2-amino-5-[(3-mercapto-4-sulfoanilino)-oxomethyl]benzenesulfonic acid IUPAC Name: 2-amino-5-[(3-sulfanyl-4-sulfophenyl)carbamoyl]benzenesulfonic acid Traditional Name: 2-amino-5-[(3-mercapto-4-sulfo-phenyl)carbamoyl]besylic acid Formula: C13H12N2O7S3 MolecularWeight: 404.43858

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)S)S(=O)(=O)O)N

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)S)S(=O)(=O)O)N

InChI

InChI=1S/C13H12N2O7S3/c14-9-3-1-7(5-12(9)25(20,21)22)13(16)15-8-2-4-11(10(23)6-8)24(17,18)19/h1-6,23H,14H2,(H,15,16)(H,17,18,19)(H,20,21,22)