4-methoxyphenyl trifluoromethanesulfonate

• ChemBase ID: 94646
• Molecular Formular: C8H7F3O4S
• Molecular Mass: 256.1989896
• Monoisotopic Mass: 256.00171436
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3
• InChIKey: XSTNIRWDULKNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-methoxyphenyl trifluoromethanesulfonate
• Synonyms: 4-Methoxyphenyl trifluoromethanesulphonate

Database IDs

• CAS Number: 66107-29-7
• MDL Number: MFCD00209596
• PubChem SID: 162081300
• PubChem CID: 579337

CALCULATED PROPERTIES

• Molar Refractivity: 47.705 cm^3
• Polarizability: 19.221563 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.026285
• LogD (pH = 7.4): 3.026285
• Log P: 3.026285

PROPERTIES

Physical Property

• Boiling Point: 125°C/18mm
• Density: 1.416
• Refractive Index: 1.454

Safety Information

• Storage Warning: Irritant