4-chlorophenyl trifluoromethanesulfonate

• ChemBase ID: 97424
• Molecular Formular: C7H4ClF3O3S
• Molecular Mass: 260.6180696
• Monoisotopic Mass: 259.95217733
• SMILES: Clc1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
• InChIKey: NIIJLHLBNABUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-chlorophenyl trifluoromethanesulfonate
• Synonyms: 4-Chlorophenyl trifluoromethanesulphonate 97%

Database IDs

• CAS Number: 29540-84-9
• MDL Number: MFCD07784323
• PubChem SID: 162084031
• PubChem CID: 581424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7880008
• LogD (pH = 7.4): 3.7880008
• Log P: 3.7880008
• Molar Refractivity: 46.0466 cm^3
• Polarizability: 18.669834 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant