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

Systemtic Name: [3-[[4-cyano-3-(trifluoromethyl)phenyl]amino]-2-methyl-2-oxidanyl-3-oxidanylidene-propyl] 4-bromanylbenzenesulfonate Openeye Name: [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxo-propyl] 4-bromobenzenesulfonate CAS Name: 4-bromobenzenesulfonic 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-bromobenzenesulfonate Traditional Name: 4-bromobenzenesulfonic acid [3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-keto-2-methyl-propyl] ester Formula: C18H14BrF3N2O5S MolecularWeight: 507.27837

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Descriptors Computed from Structure

Canonical SMILES:

CC(COS(=O)(=O)C1=CC=C(C=C1)Br)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

Isomeric SMILES

CC(COS(=O)(=O)C1=CC=C(C=C1)Br)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

InChI

InChI=1S/C18H14BrF3N2O5S/c1-17(26,10-29-30(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)