(5-chloropyrazin-2-yl)methanesulfonyl chloride

• ChemBase ID: 814324
• Molecular Formular: C5H4Cl2N2O2S
• Molecular Mass: 227.06846
• Monoisotopic Mass: 225.93705374
• SMILES: C(S(=O)(=O)Cl)c1cnc(cn1)Cl
• Canonical SMILES: Clc1cnc(cn1)CS(=O)(=O)Cl
• InChI: InChI=1S/C5H4Cl2N2O2S/c6-5-2-8-4(1-9-5)3-12(7,10)11/h1-2H,3H2
• InChIKey: SWDRVAPMTGDHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-84-2

CALCULATED PROPERTIES

• Acid pKa: 15.920697
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4564124
• LogD (pH = 7.4): 0.4564124
• Log P: 0.4564124
• Molar Refractivity: 46.1173 cm^3
• Polarizability: 18.655293 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%