5-(4-fluorophenoxy)-6-methyl-2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 96673
• Molecular Formular: C21H19F4N2O4PS2
• Molecular Mass: 534.4839338
• Monoisotopic Mass: 534.04599861
• SMILES: n1c(nc(c(c1OP(=S)(OC)OC)Oc1ccc(cc1)F)C)SCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: COP(=S)(Oc1nc(SCc2ccc(cc2)C(F)(F)F)nc(c1Oc1ccc(cc1)F)C)OC
• InChI: InChI=1S/C21H19F4N2O4PS2/c1-13-18(30-17-10-8-16(22)9-11-17)19(31-32(33,28-2)29-3)27-20(26-13)34-12-14-4-6-15(7-5-14)21(23,24)25/h4-11H,12H2,1-3H3
• InChIKey: UZFHOSFSNXFSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenoxy)-6-methyl-2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 5-(4-fluorophenoxy)-6-methyl-2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: O-(5-(4-fluorophenoxy)-6-methyl-2-{[4-(trifluoromethyl)benzyl]thio}pyrimidin-4-yl) O,O-dimethyl phosphothioate

Database IDs

• MDL Number: MFCD00110416
• PubChem SID: 162083322
• PubChem CID: 635849

CALCULATED PROPERTIES

• Polarizability: 48.426643 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9092216
• LogD (pH = 7.4): 6.912419
• Log P: 6.91246
• Molar Refractivity: 127.2342 cm^3