1-(chloromethyl)-4-difluoromethanesulfonylbenzene

• ChemBase ID: 260805
• Molecular Formular: C8H7ClF2O2S
• Molecular Mass: 240.6547864
• Monoisotopic Mass: 239.98233458
• SMILES: S(=O)(=O)(C(F)F)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)C(F)F
• InChI: InChI=1S/C8H7ClF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2
• InChIKey: RYKZUMZCNPGQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-difluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-difluoromethanesulfonylbenzene
• Synonyms: 1-(chloromethyl)-4-(difluoromethane)sulfonylbenzene

Database IDs

• MDL Number: MFCD20501886
• PubChem SID: 164316715
• PubChem CID: 54592511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9993577
• LogD (pH = 7.4): 2.9993577
• Log P: 2.9993577
• Molar Refractivity: 49.7097 cm^3
• Polarizability: 19.663977 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%