2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 85369
• Molecular Formular: C14H15Cl2N2O4PS
• Molecular Mass: 409.224661
• Monoisotopic Mass: 407.98671996
• SMILES: n1c(nc(cc1OP(=S)(OC)OC)COC)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: COCc1cc(nc(n1)c1cc(Cl)cc(c1)Cl)OP(=S)(OC)OC
• InChI: InChI=1S/C14H15Cl2N2O4PS/c1-19-8-12-7-13(22-23(24,20-2)21-3)18-14(17-12)9-4-10(15)6-11(16)5-9/h4-7H,8H2,1-3H3
• InChIKey: ZGYYETDUNDRIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: O-[2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl] O,O-dimethyl phosphothioate

Database IDs

• MDL Number: MFCD00238882
• PubChem SID: 162072485
• PubChem CID: 633241

CALCULATED PROPERTIES

• Polarizability: 39.443523 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.048957
• LogD (pH = 7.4): 5.049007
• Log P: 5.049008
• Molar Refractivity: 108.9107 cm^3