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

Systemtic Name: 4-[[[2-sulfanylidene-2-[(4-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid Openeye Name: 4-[[[2-[(4-sulfophenyl)methylamino]-2-thioxo-ethanethioyl]amino]methyl]benzenesulfonic acid CAS Name: 4-[[[1,2-bis(sulfanylidene)-2-[(4-sulfophenyl)methylamino]ethyl]amino]methyl]benzenesulfonic acid IUPAC Name: 4-[[[2-sulfanylidene-2-[(4-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid Traditional Name: 4-[[[2-[(4-sulfobenzyl)amino]-2-thioxo-thioacetyl]amino]methyl]besylic acid Formula: C16H16N2O6S4 MolecularWeight: 460.56804

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H16N2O6S4/c19-27(20,21)13-5-1-11(2-6-13)9-17-15(25)16(26)18-10-12-3-7-14(8-4-12)28(22,23)24/h1-8H,9-10H2,(H,17,25)(H,18,26)(H,19,20,21)(H,22,23,24)