4-methylpyridine-2-sulfonyl chloride

• ChemBase ID: 811207
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: n1c(cc(cc1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccnc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-5-2-3-8-6(4-5)11(7,9)10/h2-4H,1H3
• InChIKey: YIQOZBGOBMKGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-sulfonyl chloride
• IUPAC Traditional name: 4-methylpyridine-2-sulfonyl chloride
• Synonyms: 4-METHYL-PYRIDINE-2-SULFONYL CHLORIDE

Database IDs

• CAS Number: 341008-95-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8097553
• LogD (pH = 7.4): 1.8097553
• Log P: 1.8097553
• Molar Refractivity: 43.45 cm^3
• Polarizability: 17.328625 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%