[3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate Openeye Name: [3-(3-cyanophenyl)-4,5-dihydroisoxazol-5-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(3-cyanophenyl)-4,5-dihydroisoxazol-5-yl]methyl ester IUPAC Name: [3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(3-cyanophenyl)-2-isoxazolin-5-yl]methyl ester Formula: C18H16N2O4S MolecularWeight: 356.39564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(=NO2)C3=CC=CC(=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(=NO2)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C18H16N2O4S/c1-13-5-7-17(8-6-13)25(21,22)23-12-16-10-18(20-24-16)15-4-2-3-14(9-15)11-19/h2-9,16H,10,12H2,1H3