[2-(trifluoromethoxy)phenyl]methanesulfonyl chloride

• ChemBase ID: 99542
• Molecular Formular: C8H6ClF3O3S
• Molecular Mass: 274.6446496
• Monoisotopic Mass: 273.96782739
• SMILES: S(=O)(=O)(Cl)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: ClS(=O)(=O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O3S/c9-16(13,14)5-6-3-1-2-4-7(6)15-8(10,11)12/h1-4H,5H2
• InChIKey: BICRWGINZIMNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [2-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• Synonyms: 2-(Trifluoromethoxy)benzylsulphonyl chloride

Database IDs

• CAS Number: 116827-38-4
• MDL Number: MFCD09749658
• PubChem SID: 162085805
• PubChem CID: 14183306

CALCULATED PROPERTIES

• Acid pKa: 18.191828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1127965
• LogD (pH = 7.4): 3.1127965
• Log P: 3.1127965
• Molar Refractivity: 47.9099 cm^3
• Polarizability: 20.461473 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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