(4-trifluoromethanesulfonylphenyl)methanol

• ChemBase ID: 179109
• Molecular Formular: C8H7F3O3S
• Molecular Mass: 240.1995896
• Monoisotopic Mass: 240.00679974
• SMILES: c1c(ccc(c1)S(=O)(=O)C(F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H7F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
• InChIKey: WRMBATBCNBSFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-trifluoromethanesulfonylphenyl)methanol
• IUPAC Traditional name: (4-trifluoromethanesulfonylphenyl)methanol
• Synonyms: 4-[(Trifluoromethyl)sulfonyl]benzenemethanol; 4-(Trifluoromethylsulfonyl)benzyl Alcohol

Database IDs

• CAS Number: 219872-98-7
• PubChem SID: 164235019
• PubChem CID: 18334759

CALCULATED PROPERTIES

• Acid pKa: 14.744543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1546152
• LogD (pH = 7.4): 2.1546152
• Log P: 2.1546152
• Molar Refractivity: 46.7075 cm^3
• Polarizability: 18.356142 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 50-53°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T791785

Used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.

REFERENCES

• Yao, Z., et al.: Bioorg. Med. Chem., 6, 1799 (1998)
• Fischer, E., et al.: Science, 253, 401 (1998)
• Andersen, H., et al.: J. Biol. Chem., 275, 7101 (1998)