2,4-bis[(trifluoromethyl)sulfanyl]phenol

• ChemBase ID: 253088
• Molecular Formular: C8H4F6OS2
• Molecular Mass: 294.2371792
• Monoisotopic Mass: 293.96077607
• SMILES: C(Sc1cc(SC(F)(F)F)ccc1O)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1SC(F)(F)F)SC(F)(F)F
• InChI: InChI=1S/C8H4F6OS2/c9-7(10,11)16-4-1-2-5(15)6(3-4)17-8(12,13)14/h1-3,15H
• InChIKey: NXKYFYVOGSFZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691347
• PubChem SID: 164308998
• PubChem CID: 16227611

CALCULATED PROPERTIES

• Acid pKa: 8.12688
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6061163
• LogD (pH = 7.4): 5.5330987
• Log P: 5.607133
• Molar Refractivity: 54.0099 cm^3
• Polarizability: 19.912779 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.811

Product Information

• Purity: 95%