2,4-ditrifluoromethanesulfonylphenol

• ChemBase ID: 253179
• Molecular Formular: C8H4F6O5S2
• Molecular Mass: 358.2347792
• Monoisotopic Mass: 357.94043455
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C(F)(F)F)ccc1O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H4F6O5S2/c9-7(10,11)20(16,17)4-1-2-5(15)6(3-4)21(18,19)8(12,13)14/h1-3,15H
• InChIKey: YLVSVWPYINMRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-ditrifluoromethanesulfonylphenol
• IUPAC Traditional name: 2,4-ditrifluoromethanesulfonylphenol
• Synonyms: 2,4-bis[(trifluoromethyl)sulfonyl]phenol

Database IDs

• CAS Number: 15183-81-0
• MDL Number: MFCD08729237
• PubChem SID: 164309089
• PubChem CID: 12407025

CALCULATED PROPERTIES

• Acid pKa: 5.31866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8237033
• LogD (pH = 7.4): 2.5155501
• Log P: 4.2171187
• Molar Refractivity: 55.7061 cm^3
• Polarizability: 22.692606 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%