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

Systemtic Name: 2-azanyl-5-[(4-sulfanyl-2-sulfo-phenyl)carbamoyl]benzenesulfonic acid Openeye Name: 2-amino-5-[(4-sulfanyl-2-sulfo-phenyl)carbamoyl]benzenesulfonic acid CAS Name: 2-amino-5-[(4-mercapto-2-sulfoanilino)-oxomethyl]benzenesulfonic acid IUPAC Name: 2-amino-5-[(4-sulfanyl-2-sulfophenyl)carbamoyl]benzenesulfonic acid Traditional Name: 2-amino-5-[(4-mercapto-2-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=C(C=C(C=C2)S)S(=O)(=O)O)S(=O)(=O)O)N

Isomeric SMILES

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

InChI

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