[3-[1-[(E)-but-1-enyl]piperidin-4-yl]carbonylphenyl] 3-methylbenzenesulfonate

Systemtic Name: [3-[1-[(E)-but-1-enyl]piperidin-4-yl]carbonylphenyl] 3-methylbenzenesulfonate Openeye Name: [3-[1-[(E)-but-1-enyl]piperidine-4-carbonyl]phenyl] 3-methylbenzenesulfonate CAS Name: 3-methylbenzenesulfonic acid [3-[[1-[(E)-but-1-enyl]-4-piperidinyl]-oxomethyl]phenyl] ester IUPAC Name: [3-[1-[(E)-but-1-enyl]piperidine-4-carbonyl]phenyl] 3-methylbenzenesulfonate Traditional Name: 3-methylbenzenesulfonic acid [3-[1-[(E)-but-1-enyl]isonipecotoyl]phenyl] ester Formula: C23H27NO4S MolecularWeight: 413.52978

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Descriptors Computed from Structure

Canonical SMILES:

CCC=CN1CCC(CC1)C(=O)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C

Isomeric SMILES

CC/C=C/N1CCC(CC1)C(=O)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC(=C3)C

InChI

InChI=1S/C23H27NO4S/c1-3-4-13-24-14-11-19(12-15-24)23(25)20-8-6-9-21(17-20)28-29(26,27)22-10-5-7-18(2)16-22/h4-10,13,16-17,19H,3,11-12,14-15H2,1-2H3/b13-4+