(2-methylpyrimidin-5-yl)methanesulfonyl chloride

• ChemBase ID: 814287
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: C(S(=O)(=O)Cl)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O2S/c1-5-8-2-6(3-9-5)4-12(7,10)11/h2-3H,4H2,1H3
• InChIKey: BTEKOZZSTKKENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyrimidin-5-yl)methanesulfonyl chloride
• IUPAC Traditional name: (2-methylpyrimidin-5-yl)methanesulfonyl chloride
• Synonyms: (2-methylpyrimidin-5-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196153-65-7

CALCULATED PROPERTIES

• Acid pKa: 16.639946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.376211
• LogD (pH = 7.4): 0.37645376
• Log P: 0.37645686
• Molar Refractivity: 46.1283 cm^3
• Polarizability: 18.349611 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%