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

Systemtic Name: sodium 3-[[2-[(4-methylphenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 3-[[2-(p-tolylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 3-[[2-(mercaptomethyl)-3-(4-methylphenyl)-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 3-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 3-[[2-(mercaptomethyl)-3-(p-tolyl)propanoyl]amino]besylate Formula: C17H18NNaO4S2 MolecularWeight: 387.44889

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(CS)C(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)CC(CS)C(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C17H19NO4S2.Na/c1-12-5-7-13(8-6-12)9-14(11-23)17(19)18-15-3-2-4-16(10-15)24(20,21)22;/h2-8,10,14,23H,9,11H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1