[4-methyl-2-oxidanyl-3-[2-oxidanylidene-2-[2-(prop-1-en-2-ylamino)oxyethylamino]ethyl]phenyl] 3-methylbenzenesulfonate

Systemtic Name: [4-methyl-2-oxidanyl-3-[2-oxidanylidene-2-[2-(prop-1-en-2-ylamino)oxyethylamino]ethyl]phenyl] 3-methylbenzenesulfonate Openeye Name: [2-hydroxy-3-[2-[2-(isopropenylamino)oxyethylamino]-2-oxo-ethyl]-4-methyl-phenyl] 3-methylbenzenesulfonate CAS Name: 3-methylbenzenesulfonic acid [2-hydroxy-4-methyl-3-[2-[2-(1-methylethenylamino)oxyethylamino]-2-oxoethyl]phenyl] ester IUPAC Name: [2-hydroxy-4-methyl-3-[2-oxo-2-[2-(prop-1-en-2-ylamino)oxyethylamino]ethyl]phenyl] 3-methylbenzenesulfonate Traditional Name: 3-methylbenzenesulfonic acid [2-hydroxy-3-[2-[2-(isopropenylamino)oxyethylamino]-2-keto-ethyl]-4-methyl-phenyl] ester Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)S(=O)(=O)OC2=C(C(=C(C=C2)C)CC(=O)NCCONC(=C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)OC2=C(C(=C(C=C2)C)CC(=O)NCCONC(=C)C)O

InChI

InChI=1S/C21H26N2O6S/c1-14(2)23-28-11-10-22-20(24)13-18-16(4)8-9-19(21(18)25)29-30(26,27)17-7-5-6-15(3)12-17/h5-9,12,23,25H,1,10-11,13H2,2-4H3,(H,22,24)