4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol

C26H18F4O2S — CID 67057408

IUPAC4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(c2ccccc2Sc2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C26H18F4O2S/c27-19-9-15-22(16-10-19)33-24-4-2-1-3-23(24)25(26(28,29)30,17-5-11-20(31)12-6-17)18-7-13-21(32)14-8-18/h1-16,31-32H
InChIKeyQUMRENMYOVPEPK-UHFFFAOYSA-N
MW470.49 g/mol
LogP7.28
Rot. Bonds5

About 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol

4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol (PubChem CID 67057408) has the molecular formula C26H18F4O2S and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol
PubChem CID67057408
Molecular FormulaC26H18F4O2S
Molecular Weight470.49 g/mol
Exact Mass470.10
IUPAC Name4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(c2ccccc2Sc2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C26H18F4O2S/c27-19-9-15-22(16-10-19)33-24-4-2-1-3-23(24)25(26(28,29)30,17-5-11-20(31)12-6-17)18-7-13-21(32)14-8-18/h1-16,31-32H
InChIKeyQUMRENMYOVPEPK-UHFFFAOYSA-N
XLogP7.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol?
The IUPAC name of 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol (CID 67057408) is 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol?
The canonical SMILES for 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol is Oc1ccc(C(c2ccc(O)cc2)(c2ccccc2Sc2ccc(F)cc2)C(F)(F)F)cc1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol?
The InChIKey is QUMRENMYOVPEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O2S/c27-19-9-15-22(16-10-19)33-24-4-2-1-3-23(24)25(26(28,29)30,17-5-11-20(31)12-6-17)18-7-13-21(32)14-8-18/h1-16,31-32H.
What are the key properties of 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol?
4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol has a molecular weight of 470.49 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-[2-(4-fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol is sourced from PubChem (CID 67057408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).