(2-methyl-2-azabicyclo[2.2.2]octan-5-yl) 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid

Systemtic Name: (2-methyl-2-azabicyclo[2.2.2]octan-5-yl) 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid Openeye Name: (2-methyl-2-azabicyclo[2.2.2]octan-5-yl) 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; 4-methylbenzenesulfonic acid (2-methyl-2-azabicyclo[2.2.2]octan-5-yl) ester IUPAC Name: (2-methyl-2-azabicyclo[2.2.2]octan-5-yl) 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid Traditional Name: 4-methylbenzenesulfonic acid (2-methyl-2-azabicyclo[2.2.2]octan-5-yl) ester; tosylic acid Formula: C22H29NO6S2 MolecularWeight: 467.59876

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)OC2CC3CCC2CN3C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)OC2CC3CCC2CN3C

InChI

InChI=1S/C15H21NO3S.C7H8O3S/c1-11-3-7-14(8-4-11)20(17,18)19-15-9-13-6-5-12(15)10-16(13)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3;2-5H,1H3,(H,8,9,10)