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

Systemtic Name: [4-[(E)-2-acetamido-3-oxidanylidene-3-(3-oxidanylpropylamino)prop-1-enyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-2-acetamido-3-(3-hydroxypropylamino)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-2-acetamido-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-2-acetamido-3-(3-hydroxypropylamino)-3-keto-prop-1-enyl]phenyl] ester Formula: C21H24N2O6S MolecularWeight: 432.49006

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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)NCCCO)NC(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O6S/c1-15-4-10-19(11-5-15)30(27,28)29-18-8-6-17(7-9-18)14-20(23-16(2)25)21(26)22-12-3-13-24/h4-11,14,24H,3,12-13H2,1-2H3,(H,22,26)(H,23,25)/b20-14+