4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonic acid

Systemtic Name: 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonic acid Openeye Name: 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonic acid CAS Name: 4-[[2-(mercaptomethyl)-3-(4-nitrophenyl)-1-oxopropyl]amino]benzenesulfonic acid IUPAC Name: 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid Traditional Name: 4-[[2-(mercaptomethyl)-3-(4-nitrophenyl)propanoyl]amino]besylic acid Formula: C16H16N2O6S2 MolecularWeight: 396.43804

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(CS)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CC(CS)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H16N2O6S2/c19-16(17-13-3-7-15(8-4-13)26(22,23)24)12(10-25)9-11-1-5-14(6-2-11)18(20)21/h1-8,12,25H,9-10H2,(H,17,19)(H,22,23,24)