1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethan-1-one

• ChemBase ID: 98508
• Molecular Formular: C9H5F5O3S
• Molecular Mass: 288.191216
• Monoisotopic Mass: 287.98795612
• SMILES: Fc1c(cc(cc1)F)C(=O)CS(=O)(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)CS(=O)(=O)C(F)(F)F)F
• InChI: InChI=1S/C9H5F5O3S/c10-5-1-2-7(11)6(3-5)8(15)4-18(16,17)9(12,13)14/h1-3H,4H2
• InChIKey: NDXMJEMCYZEIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethan-1-one
• IUPAC Traditional name: 1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethanone
• Synonyms: 2-(2,5-Difluorophenyl)-2-oxoethyl trifluoromethyl sulphone; 2,5-Difluoro-3-{[(trifluoromethyl)sulphonyl]acetyl}benzene; 1-(2,5-Difluorophenyl)-2-[(trifluoromethyl)sulphonyl]ethan-1-one; 2',5'-Difluoro-2-(trifluoromethylsulphonyl)acetophenone

Database IDs

• PubChem SID: 162105230
• PubChem CID: 56776503

CALCULATED PROPERTIES

• Acid pKa: 3.8784828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1739877
• LogD (pH = 7.4): 0.003387976
• Log P: 2.7816327
• Molar Refractivity: 50.4485 cm^3
• Polarizability: 19.513374 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Safety Information

• Storage Warning: Harmful/Irritant