[3-[[4-cyano-3-(trifluoromethyl)phenyl]amino]-2-methyl-2-oxidanyl-3-oxidanylidene-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[[4-cyano-3-(trifluoromethyl)phenyl]amino]-2-methyl-2-oxidanyl-3-oxidanylidene-propyl] 4-methylbenzenesulfonate Openeye Name: [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxo-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl] ester IUPAC Name: [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-keto-2-methyl-propyl] ester Formula: C19H17F3N2O5S MolecularWeight: 442.40889

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

InChI

InChI=1S/C19H17F3N2O5S/c1-12-3-7-15(8-4-12)30(27,28)29-11-18(2,26)17(25)24-14-6-5-13(10-23)16(9-14)19(20,21)22/h3-9,26H,11H2,1-2H3,(H,24,25)