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

Systemtic Name: sodium 4-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[(2-benzyl-3-sulfanyl-propanoyl)amino]benzenesulfonate CAS Name: sodium 4-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate Traditional Name: sodium 4-[(2-benzyl-3-mercapto-propanoyl)amino]besylate Formula: C16H16NNaO4S2 MolecularWeight: 373.42231

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17NO4S2.Na/c18-16(13(11-22)10-12-4-2-1-3-5-12)17-14-6-8-15(9-7-14)23(19,20)21;/h1-9,13,22H,10-11H2,(H,17,18)(H,19,20,21);/q;+1/p-1