2,3-difluorophenyl trifluoromethanesulfonate

• ChemBase ID: 99497
• Molecular Formular: C7H3F5O3S
• Molecular Mass: 262.153936
• Monoisotopic Mass: 261.97230606
• SMILES: Fc1c(cccc1F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H3F5O3S/c8-4-2-1-3-5(6(4)9)15-16(13,14)7(10,11)12/h1-3H
• InChIKey: LZBQTSBHGJCYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorophenyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,3-difluorophenyl trifluoromethanesulfonate
• Synonyms: 2,3-Difluorophenyl trifluoromethanesulphonate 95%

Database IDs

• CAS Number: 211315-75-2
• MDL Number: MFCD07784320
• PubChem SID: 162085762
• PubChem CID: 21893386

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: 16.59438 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant