4-methylbenzenesulfonate; (2-pyridin-1-ium-2-ylcyclohexyl) 4-methylbenzenesulfonate

Systemtic Name: 4-methylbenzenesulfonate; (2-pyridin-1-ium-2-ylcyclohexyl) 4-methylbenzenesulfonate Openeye Name: 4-methylbenzenesulfonate; (2-pyridin-1-ium-2-ylcyclohexyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid [2-(2-pyridin-1-iumyl)cyclohexyl] ester IUPAC Name: 4-methylbenzenesulfonate; (2-pyridin-1-ium-2-ylcyclohexyl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (2-pyridin-1-ium-2-ylcyclohexyl) ester tosylate Formula: C25H29NO6S2 MolecularWeight: 503.63086

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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)OC2CCCCC2C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC2C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H21NO3S.C7H8O3S/c1-14-9-11-15(12-10-14)23(20,21)22-18-8-3-2-6-16(18)17-7-4-5-13-19-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7,9-13,16,18H,2-3,6,8H2,1H3;2-5H,1H3,(H,8,9,10)