[4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxy-phenoxy]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxy-phenoxy]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxy-phenoxy]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxyphenoxy]phenyl] ester IUPAC Name: [4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxyphenoxy]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(cyanomethyl)-2-[2-(cyanomethyl)-4,5-dimethoxy-phenoxy]phenyl] ester Formula: C25H22N2O6S MolecularWeight: 478.51698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)CC#N)OC3=CC(=C(C=C3CC#N)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)CC#N)OC3=CC(=C(C=C3CC#N)OC)OC

InChI

InChI=1S/C25H22N2O6S/c1-17-4-7-20(8-5-17)34(28,29)33-21-9-6-18(10-12-26)14-25(21)32-22-16-24(31-3)23(30-2)15-19(22)11-13-27/h4-9,14-16H,10-11H2,1-3H3