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

• ChemBase ID: 814329
• Molecular Formular: C7H9ClN2O3S
• Molecular Mass: 236.67596
• Monoisotopic Mass: 236.00224084
• SMILES: C(Cc1cnc(cn1)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1ncc(nc1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClN2O3S/c1-13-7-5-9-6(4-10-7)2-3-14(8,11)12/h4-5H,2-3H2,1H3
• InChIKey: UDWMVGIFQIUTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-00-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0016103762
• LogD (pH = 7.4): 0.0016111054
• Log P: 0.0016111147
• Molar Refractivity: 51.4797 cm^3
• Polarizability: 20.985146 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%