[(3S,4R)-4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3S,4R)-4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3S,4R)-4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4R)-4-(4-fluorophenyl)-1-methyl-3-piperidin-1-iumyl]methyl ester IUPAC Name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-1-ium-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4R)-4-(4-fluorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl ester Formula: C20H25FNO3S+ MolecularWeight: 378.480803

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C[NH+](CCC2C3=CC=C(C=C3)F)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C[NH+](CC[C@H]2C3=CC=C(C=C3)F)C

InChI

InChI=1S/C20H24FNO3S/c1-15-3-9-19(10-4-15)26(23,24)25-14-17-13-22(2)12-11-20(17)16-5-7-18(21)8-6-16/h3-10,17,20H,11-14H2,1-2H3/p+1/t17-,20-/m0/s1