[4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(2-hydroxyethylamino)-3-keto-prop-1-enyl]phenyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C(C(=O)NCCO)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)/C=C(\C(=O)NCCO)/NC(=O)C

InChI

InChI=1S/C20H22N2O6S/c1-14-3-9-18(10-4-14)29(26,27)28-17-7-5-16(6-8-17)13-19(22-15(2)24)20(25)21-11-12-23/h3-10,13,23H,11-12H2,1-2H3,(H,21,25)(H,22,24)/b19-13+