[4-azanyl-2-(4-cyanophenyl)-1,1,1-tris(fluoranyl)-3-methyl-3-oxidanyl-4-oxidanylidene-butan-2-yl] methanesulfonate

Systemtic Name: [4-azanyl-2-(4-cyanophenyl)-1,1,1-tris(fluoranyl)-3-methyl-3-oxidanyl-4-oxidanylidene-butan-2-yl] methanesulfonate Openeye Name: [3-amino-1-(4-cyanophenyl)-2-hydroxy-2-methyl-3-oxo-1-(trifluoromethyl)propyl] methanesulfonate CAS Name: methanesulfonic acid [4-amino-2-(4-cyanophenyl)-1,1,1-trifluoro-3-hydroxy-3-methyl-4-oxobutan-2-yl] ester IUPAC Name: [4-amino-2-(4-cyanophenyl)-1,1,1-trifluoro-3-hydroxy-3-methyl-4-oxobutan-2-yl] methanesulfonate Traditional Name: methanesulfonic acid [3-amino-1-(4-cyanophenyl)-2-hydroxy-3-keto-2-methyl-1-(trifluoromethyl)propyl] ester Formula: C13H13F3N2O5S MolecularWeight: 366.31293

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)(C(C1=CC=C(C=C1)C#N)(C(F)(F)F)OS(=O)(=O)C)O

Isomeric SMILES

CC(C(=O)N)(C(C1=CC=C(C=C1)C#N)(C(F)(F)F)OS(=O)(=O)C)O

InChI

InChI=1S/C13H13F3N2O5S/c1-11(20,10(18)19)12(13(14,15)16,23-24(2,21)22)9-5-3-8(7-17)4-6-9/h3-6,20H,1-2H3,(H2,18,19)