[4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-3-keto-3-(piperonylamino)prop-1-enyl]-2-methoxy-phenyl] ester Formula: C25H23NO7S MolecularWeight: 481.51762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H23NO7S/c1-17-3-8-20(9-4-17)34(28,29)33-22-11-5-18(13-23(22)30-2)7-12-25(27)26-15-19-6-10-21-24(14-19)32-16-31-21/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-7+