sodium 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate

Systemtic Name: sodium 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 4-[[2-(mercaptomethyl)-3-(4-nitrophenyl)-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[[2-[(4-nitrophenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 4-[[2-(mercaptomethyl)-3-(4-nitrophenyl)propanoyl]amino]besylate Formula: C16H15N2NaO6S2 MolecularWeight: 418.41987

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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-].[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C16H16N2O6S2.Na/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);/q;+1/p-1