2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 96674
• Molecular Formular: C22H18F5N2O5PS2
• Molecular Mass: 580.484497
• Monoisotopic Mass: 580.03149142
• SMILES: n1c(nc(c(c1OP(=S)(OC)OC)Oc1cccc(c1)C(F)(F)F)C)SCC(=O)c1ccc(c(c1)F)F
• Canonical SMILES: COP(=S)(Oc1nc(SCC(=O)c2ccc(c(c2)F)F)nc(c1Oc1cccc(c1)C(F)(F)F)C)OC
• InChI: InChI=1S/C22H18F5N2O5PS2/c1-12-19(33-15-6-4-5-14(10-15)22(25,26)27)20(34-35(36,31-2)32-3)29-21(28-12)37-11-18(30)13-7-8-16(23)17(24)9-13/h4-10H,11H2,1-3H3
• InChIKey: VFKGPQQQLIYLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: 1-(3,4-difluorophenyl)-2-({4-[(dimethoxyphosphorothioyl)oxy]-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-2-yl}thio)ethan-1-one

Database IDs

• MDL Number: MFCD00110417
• PubChem SID: 162083323
• PubChem CID: 2781891

CALCULATED PROPERTIES

• Acid pKa: 14.33885
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.352391
• LogD (pH = 7.4): 6.3553176
• Log P: 6.355355
• Molar Refractivity: 132.8381 cm^3
• Polarizability: 50.19165 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false