ethanedioate; 4-phenyl-1-[3-(phenylsulfonyl)propyl]piperidine-4-carboxylic acid

Systemtic Name: ethanedioate; 4-phenyl-1-[3-(phenylsulfonyl)propyl]piperidine-4-carboxylic acid Openeye Name: 1-[3-(benzenesulfonyl)propyl]-4-phenyl-piperidine-4-carboxylic acid; oxalate CAS Name: 1-[3-(benzenesulfonyl)propyl]-4-phenyl-4-piperidinecarboxylic acid; oxalate IUPAC Name: 1-[3-(benzenesulfonyl)propyl]-4-phenylpiperidine-4-carboxylic acid; oxalate Traditional Name: 1-(3-besylpropyl)-4-phenyl-isonipecotic acid; oxalate Formula: C23H25NO8S-2 MolecularWeight: 475.5115

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCCS(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCCS(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C21H25NO4S.C2H2O4/c23-20(24)21(18-8-3-1-4-9-18)12-15-22(16-13-21)14-7-17-27(25,26)19-10-5-2-6-11-19;3-1(4)2(5)6/h1-6,8-11H,7,12-17H2,(H,23,24);(H,3,4)(H,5,6)/p-2