[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-(piperonylcarbamoyl)phenyl] ester Formula: C23H21NO6S MolecularWeight: 439.48094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H21NO6S/c1-15-3-4-16(2)22(11-15)31(26,27)30-19-8-6-18(7-9-19)23(25)24-13-17-5-10-20-21(12-17)29-14-28-20/h3-12H,13-14H2,1-2H3,(H,24,25)