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

• ChemBase ID: 814331
• Molecular Formular: C7H9ClN2O2S
• Molecular Mass: 220.67656
• Monoisotopic Mass: 220.00732622
• SMILES: C(Cc1cnc(cn1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ncc(nc1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClN2O2S/c1-6-4-10-7(5-9-6)2-3-13(8,11)12/h4-5H,2-3H2,1H3
• InChIKey: YZDFMAHRTXEQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-37-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30382547
• LogD (pH = 7.4): -0.30380523
• Log P: -0.303805
• Molar Refractivity: 49.2945 cm^3
• Polarizability: 20.16482 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%