[(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] 4-methylbenzenesulfonate Openeye Name: [(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] ester IUPAC Name: [(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1R,4S,5S)-2-methyl-2-azoniabicyclo[2.2.2]octan-5-yl] ester Formula: C15H22NO3S+ MolecularWeight: 296.40508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CC3CCC2C[NH+]3C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2C[C@H]3CC[C@H]2C[NH+]3C

InChI

InChI=1S/C15H21NO3S/c1-11-3-7-14(8-4-11)20(17,18)19-15-9-13-6-5-12(15)10-16(13)2/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3/p+1/t12-,13+,15-/m0/s1