6-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 815763
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: n1cc(ccc1C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-5-2-3-6(4-8-5)11(7,9)10/h2-4H,1H3
• InChIKey: TWKVSHBWJUMVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-methylpyridine-3-sulfonyl chloride
• Synonyms: 6-methylpyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 478264-00-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83322424
• LogD (pH = 7.4): 0.8332463
• Log P: 0.8332466
• Molar Refractivity: 42.6868 cm^3
• Polarizability: 17.320421 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%