(2-methoxypyrimidin-5-yl)methanesulfonyl chloride

• ChemBase ID: 814286
• Molecular Formular: C6H7ClN2O3S
• Molecular Mass: 222.64938
• Monoisotopic Mass: 221.98659077
• SMILES: C(S(=O)(=O)Cl)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O3S/c1-12-6-8-2-5(3-9-6)4-13(7,10)11/h2-3H,4H2,1H3
• InChIKey: CVXMVEMTBGHNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-67-5

CALCULATED PROPERTIES

• Acid pKa: 16.394522
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27928436
• LogD (pH = 7.4): 0.2792894
• Log P: 0.27928948
• Molar Refractivity: 47.9131 cm^3
• Polarizability: 19.178787 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%