4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol

C13H8ClF3OS — CID 13094106

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H8ClF3OS/c14-11-7-8(13(15,16)17)1-6-12(11)19-10-4-2-9(18)3-5-10/h1-7,18H
InChIKeyXRTXUWLPKQKBEW-UHFFFAOYSA-N
MW304.72 g/mol
LogP5.22
Rot. Bonds2

About 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol

4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol (PubChem CID 13094106) has the molecular formula C13H8ClF3OS and a molecular weight of 304.72 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol
PubChem CID13094106
Molecular FormulaC13H8ClF3OS
Molecular Weight304.72 g/mol
Exact Mass303.99
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H8ClF3OS/c14-11-7-8(13(15,16)17)1-6-12(11)19-10-4-2-9(18)3-5-10/h1-7,18H
InChIKeyXRTXUWLPKQKBEW-UHFFFAOYSA-N
XLogP5.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol (CID 13094106) is 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol is Oc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The InChIKey is XRTXUWLPKQKBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3OS/c14-11-7-8(13(15,16)17)1-6-12(11)19-10-4-2-9(18)3-5-10/h1-7,18H.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol?
4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol has a molecular weight of 304.72 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 13094106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).