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

Systemtic Name: sodium 4-[[2-[(4-fluorophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[[2-[(4-fluorophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 4-[[2-[(4-fluorophenyl)methyl]-3-mercapto-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[[2-[(4-fluorophenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 4-[[2-(4-fluorobenzyl)-3-mercapto-propanoyl]amino]besylate Formula: C16H15FNNaO4S2 MolecularWeight: 391.412773

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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-])F.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C16H16FNO4S2.Na/c17-13-3-1-11(2-4-13)9-12(10-23)16(19)18-14-5-7-15(8-6-14)24(20,21)22;/h1-8,12,23H,9-10H2,(H,18,19)(H,20,21,22);/q;+1/p-1