4-(4-chlorophenyl)-6-(difluoromethyl)-2-(ethanesulfonyl)pyrimidine

• ChemBase ID: 28384
• Molecular Formular: C13H11ClF2N2O2S
• Molecular Mass: 332.7534464
• Monoisotopic Mass: 332.01978272
• SMILES: c1(S(=O)(=O)CC)nc(cc(n1)c1ccc(cc1)Cl)C(F)F
• Canonical SMILES: CCS(=O)(=O)c1nc(cc(n1)c1ccc(cc1)Cl)C(F)F
• InChI: InChI=1S/C13H11ClF2N2O2S/c1-2-21(19,20)13-17-10(7-11(18-13)12(15)16)8-3-5-9(14)6-4-8/h3-7,12H,2H2,1H3
• InChIKey: RGDGFPCXVBCEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-6-(difluoromethyl)-2-(ethanesulfonyl)pyrimidine
• IUPAC Traditional name: 4-(4-chlorophenyl)-6-(difluoromethyl)-2-(ethanesulfonyl)pyrimidine
• Synonyms: 4-(4-Chlorophenyl)-6-(difluoromethyl)-2-(ethylsulfonyl)pyrimidine

Database IDs

• MDL Number: MFCD05861689
• PubChem SID: 160991691
• PubChem CID: 17191224

CALCULATED PROPERTIES

• Acid pKa: 19.53885
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2609916
• LogD (pH = 7.4): 3.2609916
• Log P: 3.2609916
• Molar Refractivity: 75.6368 cm^3
• Polarizability: 30.548662 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false