2-(5-chloropyrazin-2-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 814333
• Molecular Formular: C6H6Cl2N2O2S
• Molecular Mass: 241.09504
• Monoisotopic Mass: 239.9527038
• SMILES: C(Cc1cnc(cn1)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1cnc(cn1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C6H6Cl2N2O2S/c7-6-4-9-5(3-10-6)1-2-13(8,11)12/h3-4H,1-2H2
• InChIKey: XSGFMSOQMQXFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyrazin-2-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(5-chloropyrazin-2-yl)ethanesulfonyl chloride
• Synonyms: 2-(5-chloropyrazin-2-yl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1196146-23-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38904652
• LogD (pH = 7.4): 0.3890467
• Log P: 0.3890467
• Molar Refractivity: 50.5691 cm^3
• Polarizability: 20.460413 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%