1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonyl-piperidine-4-carboxylic acid

Systemtic Name: 1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-methylsulfonyl-4-[4-(phenylthio)phenyl]sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-mesyl-4-[4-(phenylthio)phenyl]sulfonyl-isonipecotic acid Formula: C19H21NO6S3 MolecularWeight: 455.56814

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=CC=C3

InChI

InChI=1S/C19H21NO6S3/c1-28(23,24)20-13-11-19(12-14-20,18(21)22)29(25,26)17-9-7-16(8-10-17)27-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,22)