4-[[[2-sulfanylidene-2-[(4-sulfophenyl)methylamino]ethanoyl]amino]methyl]benzenesulfonic acid

Systemtic Name: 4-[[[2-sulfanylidene-2-[(4-sulfophenyl)methylamino]ethanoyl]amino]methyl]benzenesulfonic acid Openeye Name: 4-[[[2-[(4-sulfophenyl)methylamino]-2-thioxo-acetyl]amino]methyl]benzenesulfonic acid CAS Name: 4-[[[1-oxo-2-sulfanylidene-2-[(4-sulfophenyl)methylamino]ethyl]amino]methyl]benzenesulfonic acid IUPAC Name: 4-[[[2-sulfanylidene-2-[(4-sulfophenyl)methylamino]acetyl]amino]methyl]benzenesulfonic acid Traditional Name: 4-[[[2-[(4-sulfobenzyl)amino]-2-thioxo-acetyl]amino]methyl]besylic acid Formula: C16H16N2O7S3 MolecularWeight: 444.50244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=O)C(=S)NCC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1CNC(=O)C(=S)NCC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H16N2O7S3/c19-15(17-9-11-1-5-13(6-2-11)27(20,21)22)16(26)18-10-12-3-7-14(8-4-12)28(23,24)25/h1-8H,9-10H2,(H,17,19)(H,18,26)(H,20,21,22)(H,23,24,25)