(6-chloropyridin-3-yl)methanesulfonyl fluoride

• ChemBase ID: 267671
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: S(=O)(=O)(Cc1cnc(Cl)cc1)F
• Canonical SMILES: Clc1ccc(cn1)CS(=O)(=O)F
• InChI: InChI=1S/C6H5ClFNO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2
• InChIKey: WLGBSPHYTCCDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)methanesulfonyl fluoride
• IUPAC Traditional name: (6-chloropyridin-3-yl)methanesulfonyl fluoride
• Synonyms: (6-chloropyridin-3-yl)methanesulfonyl fluoride

Database IDs

• MDL Number: MFCD22056439
• PubChem SID: 164323581
• PubChem CID: 71758730

CALCULATED PROPERTIES

• Acid pKa: 16.989948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0006373
• LogD (pH = 7.4): 1.0006452
• Log P: 1.0006453
• Molar Refractivity: 43.9138 cm^3
• Polarizability: 17.33239 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%