[4-[5-(1-methyl-2-oxidanylidene-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[5-(1-methyl-2-oxidanylidene-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[5-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[5-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] ester IUPAC Name: [4-[5-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[5-(2-keto-1-methyl-3,4-dihydropyridin-5-yl)pent-1-ynyl]phenyl] ester Formula: C24H25NO4S MolecularWeight: 423.5246

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C#CCCCC3=CN(C(=O)CC3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C#CCCCC3=CN(C(=O)CC3)C

InChI

InChI=1S/C24H25NO4S/c1-19-8-15-23(16-9-19)30(27,28)29-22-13-10-20(11-14-22)6-4-3-5-7-21-12-17-24(26)25(2)18-21/h8-11,13-16,18H,3,5,7,12,17H2,1-2H3