[4-(trifluoromethoxy)phenyl]methanesulfonyl chloride

• ChemBase ID: 61423
• Molecular Formular: C8H6ClF3O3S
• Molecular Mass: 274.6446496
• Monoisotopic Mass: 273.96782739
• SMILES: C(S(=O)(=O)Cl)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H6ClF3O3S/c9-16(13,14)5-6-1-3-7(4-2-6)15-8(10,11)12/h1-4H,5H2
• InChIKey: PMHRLICMFSITAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• Synonyms: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride; 4-(Trifluoromethoxy)phenylmethanesulfonyl chloride; [4-(Trifluoromethoxy)phenyl]methylsulphonyl chloride; 4-(Chlorosulphonyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)benzylsulphonyl chloride

Database IDs

• MDL Number: MFCD09811274
• PubChem SID: 162027164
• PubChem CID: 18072683

CALCULATED PROPERTIES

• Acid pKa: 18.877798
• 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: 20.461254 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C
• Hydrophobicity(logP): 1.463

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%