3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonic acid

Systemtic Name: 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonic acid Openeye Name: 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]benzenesulfonic acid CAS Name: 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]benzenesulfonic acid IUPAC Name: 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonic acid Traditional Name: 3-[(2-benzyl-3-mercapto-propanoyl)amino]besylic acid Formula: C16H17NO4S2 MolecularWeight: 351.44048

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC(=CC=C2)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC(=CC=C2)S(=O)(=O)O

InChI

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