[3-(1-prop-1-ynylpiperidin-4-yl)carbonylphenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(1-prop-1-ynylpiperidin-4-yl)carbonylphenyl] 4-methylbenzenesulfonate Openeye Name: [3-(1-prop-1-ynylpiperidine-4-carbonyl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[oxo-(1-prop-1-ynyl-4-piperidinyl)methyl]phenyl] ester IUPAC Name: [3-(1-prop-1-ynylpiperidine-4-carbonyl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(1-prop-1-ynylisonipecotoyl)phenyl] ester Formula: C22H23NO4S MolecularWeight: 397.48732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23NO4S/c1-3-13-23-14-11-18(12-15-23)22(24)19-5-4-6-20(16-19)27-28(25,26)21-9-7-17(2)8-10-21/h4-10,16,18H,11-12,14-15H2,1-2H3