3-methylpyridine-4-sulfonyl chloride

• ChemBase ID: 814951
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: n1cc(c(cc1)S(=O)(=O)Cl)C
• Canonical SMILES: Cc1cnccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-5-4-8-3-2-6(5)11(7,9)10/h2-4H,1H3
• InChIKey: NPAYFVTWQZTTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-4-sulfonyl chloride
• IUPAC Traditional name: 3-methylpyridine-4-sulfonyl chloride
• Synonyms: 3-methylpyridine-4-sulfonyl chloride

Database IDs

• CAS Number: 1060801-61-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2152369
• LogD (pH = 7.4): 1.215297
• Log P: 1.2152978
• Molar Refractivity: 43.1365 cm^3
• Polarizability: 17.322134 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%