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

Systemtic Name: [2-methoxy-4-[(E)-3-(2-methylpropylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-3-(isobutylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-methoxy-4-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-3-(isobutylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H25NO5S MolecularWeight: 403.4919

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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)NCC(C)C)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C/C(=O)NCC(C)C)OC

InChI

InChI=1S/C21H25NO5S/c1-15(2)14-22-21(23)12-8-17-7-11-19(20(13-17)26-4)27-28(24,25)18-9-5-16(3)6-10-18/h5-13,15H,14H2,1-4H3,(H,22,23)/b12-8+