1-difluoromethanesulfonyl-4-fluorobenzene

• ChemBase ID: 258655
• Molecular Formular: C7H5F3O2S
• Molecular Mass: 210.1736096
• Monoisotopic Mass: 209.99623506
• SMILES: S(=O)(=O)(C(F)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)C(F)F
• InChI: InChI=1S/C7H5F3O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H
• InChIKey: UPINLVQNYWNAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-difluoromethanesulfonyl-4-fluorobenzene
• IUPAC Traditional name: 1-difluoromethanesulfonyl-4-fluorobenzene
• Synonyms: 1-(difluoromethane)sulfonyl-4-fluorobenzene

Database IDs

• MDL Number: MFCD11857852
• PubChem SID: 164314565
• PubChem CID: 19804781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5548177
• LogD (pH = 7.4): 2.5548177
• Log P: 2.5548177
• Molar Refractivity: 40.0592 cm^3
• Polarizability: 15.81073 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%