2,4-dichloro-6-(methanesulfonylmethyl)pyrimidine

• ChemBase ID: 180546
• Molecular Formular: C6H6Cl2N2O2S
• Molecular Mass: 241.09504
• Monoisotopic Mass: 239.9527038
• SMILES: c1(nc(cc(n1)CS(=O)(=O)C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)nc(c1)CS(=O)(=O)C
• InChI: InChI=1S/C6H6Cl2N2O2S/c1-13(11,12)3-4-2-5(7)10-6(8)9-4/h2H,3H2,1H3
• InChIKey: XWBKVIYQDHDRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(methanesulfonylmethyl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-(methanesulfonylmethyl)pyrimidine
• Synonyms: 2,4-Dichloro-6-(methylsulfonylmethyl)pyrimidine

Database IDs

• CAS Number: 944058-90-6
• PubChem SID: 164236456
• PubChem CID: 57427625

CALCULATED PROPERTIES

• Acid pKa: 16.209843
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77080274
• LogD (pH = 7.4): 0.77080274
• Log P: 0.77080274
• Molar Refractivity: 52.4034 cm^3
• Polarizability: 20.558693 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true