(pyridin-3-yl)methanesulfonyl chloride

• ChemBase ID: 812375
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: C(S(=O)(=O)Cl)c1cnccc1
• Canonical SMILES: ClS(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C6H6ClNO2S/c7-11(9,10)5-6-2-1-3-8-4-6/h1-4H,5H2
• InChIKey: IMERRCYWGAOVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-yl)methanesulfonyl chloride
• IUPAC Traditional name: pyridin-3-ylmethanesulfonyl chloride
• Synonyms: 3-PYRIDINEMETHANESULFONYL CHLORIDE

Database IDs

• CAS Number: 159290-96-7

CALCULATED PROPERTIES

• Acid pKa: 17.723753
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3952172
• LogD (pH = 7.4): 0.46305653
• Log P: 0.46401265
• Molar Refractivity: 42.6827 cm^3
• Polarizability: 17.423859 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%