4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol

C15H13F3O2S — CID 68557982

IUPAC4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol
SMILESOc1ccc(SC(CC(F)(F)F)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H13F3O2S/c16-15(17,18)9-14(10-1-3-11(19)4-2-10)21-13-7-5-12(20)6-8-13/h1-8,14,19-20H,9H2
InChIKeyNLIAJVSYOKLZKG-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.88
Rot. Bonds4

About 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol

4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol (PubChem CID 68557982) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol.

Molecular Properties

Compound Name4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol
PubChem CID68557982
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol
SMILESOc1ccc(SC(CC(F)(F)F)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H13F3O2S/c16-15(17,18)9-14(10-1-3-11(19)4-2-10)21-13-7-5-12(20)6-8-13/h1-8,14,19-20H,9H2
InChIKeyNLIAJVSYOKLZKG-UHFFFAOYSA-N
XLogP4.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol?
The IUPAC name of 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol (CID 68557982) is 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol.
What is the SMILES notation for 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol?
The canonical SMILES for 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol is Oc1ccc(SC(CC(F)(F)F)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol?
The InChIKey is NLIAJVSYOKLZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c16-15(17,18)9-14(10-1-3-11(19)4-2-10)21-13-7-5-12(20)6-8-13/h1-8,14,19-20H,9H2.
What are the key properties of 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol?
4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol has a molecular weight of 314.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,3-trifluoro-1-(4-hydroxyphenyl)sulfanylpropyl]phenol is sourced from PubChem (CID 68557982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).