2,4-difluorophenyl trifluoromethanesulfonate

• ChemBase ID: 99653
• Molecular Formular: C7H3F5O3S
• Molecular Mass: 262.153936
• Monoisotopic Mass: 261.97230606
• SMILES: Fc1c(ccc(c1)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H3F5O3S/c8-4-1-2-6(5(9)3-4)15-16(13,14)7(10,11)12/h1-3H
• InChIKey: HDPFJBUPWOYJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorophenyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,4-difluorophenyl trifluoromethanesulfonate
• Synonyms: 2,4-Difluorophenyl trifluoromethanesulphonate 97%

Database IDs

• CAS Number: 264135-49-1
• PubChem SID: 162085916
• PubChem CID: 15440799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.46936
• LogD (pH = 7.4): 3.46936
• Log P: 3.46936
• Molar Refractivity: 41.6746 cm^3
• Polarizability: 16.595734 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive