2-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 814736
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: n1c(c(ccc1)S(=O)(=O)Cl)C
• Canonical SMILES: Cc1ncccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-5-6(11(7,9)10)3-2-4-8-5/h2-4H,1H3
• InChIKey: TZPQMFUKALLHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-methylpyridine-3-sulfonyl chloride
• Synonyms: 2-methylpyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 872001-95-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83319944
• LogD (pH = 7.4): 0.833246
• Log P: 0.8332466
• Molar Refractivity: 42.6868 cm^3
• Polarizability: 17.321566 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%