(2-chloro-6-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 97985
• Molecular Formular: C7H5Cl2FO2S
• Molecular Mass: 243.0828032
• Monoisotopic Mass: 241.93713398
• SMILES: S(=O)(=O)(Cc1c(cccc1F)Cl)Cl
• Canonical SMILES: Fc1cccc(c1CS(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H5Cl2FO2S/c8-6-2-1-3-7(10)5(6)4-13(9,11)12/h1-3H,4H2
• InChIKey: VFDXEVWUTIVWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)methanesulfonyl chloride
• Synonyms: 2-Chloro-alpha-(chlorosulphonyl)-6-fluorotoluene; (2-Chloro-6-fluorophenyl)methanesulphonyl chloride

Database IDs

• MDL Number: MFCD09045976
• PubChem SID: 162084460
• PubChem CID: 16773620

CALCULATED PROPERTIES

• Acid pKa: 16.109184
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4284317
• LogD (pH = 7.4): 2.4284317
• Log P: 2.4284317
• Molar Refractivity: 49.8608 cm^3
• Polarizability: 20.034071 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon