(pyrimidin-4-yl)methanesulfonyl chloride

• ChemBase ID: 814264
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: C(S(=O)(=O)Cl)c1ccncn1
• Canonical SMILES: ClS(=O)(=O)Cc1ccncn1
• InChI: InChI=1S/C5H5ClN2O2S/c6-11(9,10)3-5-1-2-7-4-8-5/h1-2,4H,3H2
• InChIKey: VOCIPVQDIRECSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: pyrimidin-4-ylmethanesulfonyl chloride
• Synonyms: pyrimidin-4-ylmethanesulfonyl chloride

Database IDs

• CAS Number: 1196155-51-7

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.14402479
• Log P: 0.14402504
• Molar Refractivity: 41.2293 cm^3
• Polarizability: 16.608414 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.463778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14400482

PROPERTIES

Product Information

• Purity: 98%