[2-methoxy-4-[(E)-3-(2-methylbutan-2-ylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-methoxy-4-[(E)-3-(2-methylbutan-2-ylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-3-(1,1-dimethylpropylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-methoxy-4-[(E)-3-(2-methylbutan-2-ylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(E)-3-(2-methylbutan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-3-(tert-amylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)NC(=O)C=CC1=CC(=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)C)OC

Isomeric SMILES

CCC(C)(C)NC(=O)/C=C/C1=CC(=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)C)OC

InChI

InChI=1S/C22H27NO5S/c1-6-22(3,4)23-21(24)14-10-17-9-13-19(20(15-17)27-5)28-29(25,26)18-11-7-16(2)8-12-18/h7-15H,6H2,1-5H3,(H,23,24)/b14-10+