[3-(1-but-1-ynylpiperidin-4-yl)carbonylphenyl] 3,4,5-tris(fluoranyl)benzenesulfonate

Systemtic Name: [3-(1-but-1-ynylpiperidin-4-yl)carbonylphenyl] 3,4,5-tris(fluoranyl)benzenesulfonate Openeye Name: [3-(1-but-1-ynylpiperidine-4-carbonyl)phenyl] 3,4,5-trifluorobenzenesulfonate CAS Name: 3,4,5-trifluorobenzenesulfonic acid [3-[(1-but-1-ynyl-4-piperidinyl)-oxomethyl]phenyl] ester IUPAC Name: [3-(1-but-1-ynylpiperidine-4-carbonyl)phenyl] 3,4,5-trifluorobenzenesulfonate Traditional Name: 3,4,5-trifluorobenzenesulfonic acid [3-(1-but-1-ynylisonipecotoyl)phenyl] ester Formula: C22H20F3NO4S MolecularWeight: 451.45871

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20F3NO4S/c1-2-3-9-26-10-7-15(8-11-26)22(27)16-5-4-6-17(12-16)30-31(28,29)18-13-19(23)21(25)20(24)14-18/h4-6,12-15H,2,7-8,10-11H2,1H3