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

Systemtic Name: sodium 4-[[2-[(4-phenylphenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[[2-[(4-phenylphenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 4-[[2-(mercaptomethyl)-1-oxo-3-(4-phenylphenyl)propyl]amino]benzenesulfonate IUPAC Name: sodium 4-[[2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 4-[[2-(mercaptomethyl)-3-(4-phenylphenyl)propanoyl]amino]besylate Formula: C22H20NNaO4S2 MolecularWeight: 449.51827

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC=C(C=C2)CC(CS)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)CC(CS)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C22H21NO4S2.Na/c24-22(23-20-10-12-21(13-11-20)29(25,26)27)19(15-28)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17;/h1-13,19,28H,14-15H2,(H,23,24)(H,25,26,27);/q;+1/p-1