4-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-6-(4-chlorophenyl)-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 95860
• Molecular Formular: C20H19Cl2FN3O3PS2
• Molecular Mass: 534.3913242
• Monoisotopic Mass: 532.99665369
• SMILES: n1c(nc(nc1c1ccc(cc1)Cl)SCc1c(cccc1Cl)F)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2c(F)cccc2Cl)nc(n1)c1ccc(cc1)Cl)OCC
• InChI: InChI=1S/C20H19Cl2FN3O3PS2/c1-3-27-30(31,28-4-2)29-19-24-18(13-8-10-14(21)11-9-13)25-20(26-19)32-12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3
• InChIKey: IQBPOOGQIYNTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-6-(4-chlorophenyl)-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-6-(4-chlorophenyl)-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[4-[(2-chloro-6-fluorobenzyl)thio]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD01570470
• PubChem SID: 162082509
• PubChem CID: 2780534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.574873
• LogD (pH = 7.4): 8.574875
• Log P: 8.574875
• Molar Refractivity: 144.3779 cm^3
• Polarizability: 52.046047 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false