4-chloro-2-methanesulfonyl-5-methylpyrimidine

• ChemBase ID: 289801
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: O=S(=O)(c1ncc(C)c(Cl)n1)C
• Canonical SMILES: Cc1cnc(nc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C6H7ClN2O2S/c1-4-3-8-6(9-5(4)7)12(2,10)11/h3H,1-2H3
• InChIKey: WIBJFLAPPUYODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methanesulfonyl-5-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-methanesulfonyl-5-methylpyrimidine
• Synonyms: 4-Chloro-5-methyl-2-(methylsulfonyl)pyrimidine

Database IDs

• CAS Number: 325780-94-7
• PubChem SID: 180675332
• PubChem CID: 11275775

CALCULATED PROPERTIES

• Acid pKa: 19.084688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9064733
• LogD (pH = 7.4): 0.9064733
• Log P: 0.9064733
• Molar Refractivity: 47.5792 cm^3
• Polarizability: 18.389002 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%