4-[4-(trichloromethoxy)phenyl]sulfinylphenol

C13H9Cl3O3S — CID 21200827

IUPAC4-[4-(trichloromethoxy)phenyl]sulfinylphenol
SMILESO=S(c1ccc(O)cc1)c1ccc(OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H9Cl3O3S/c14-13(15,16)19-10-3-7-12(8-4-10)20(18)11-5-1-9(17)2-6-11/h1-8,17H
InChIKeyMPEPUEMVOWZTKY-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.27
Rot. Bonds3

About 4-[4-(trichloromethoxy)phenyl]sulfinylphenol

4-[4-(trichloromethoxy)phenyl]sulfinylphenol (PubChem CID 21200827) has the molecular formula C13H9Cl3O3S and a molecular weight of 351.64 g/mol. Its IUPAC name is 4-[4-(trichloromethoxy)phenyl]sulfinylphenol.

Molecular Properties

Compound Name4-[4-(trichloromethoxy)phenyl]sulfinylphenol
PubChem CID21200827
Molecular FormulaC13H9Cl3O3S
Molecular Weight351.64 g/mol
Exact Mass349.93
IUPAC Name4-[4-(trichloromethoxy)phenyl]sulfinylphenol
SMILESO=S(c1ccc(O)cc1)c1ccc(OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H9Cl3O3S/c14-13(15,16)19-10-3-7-12(8-4-10)20(18)11-5-1-9(17)2-6-11/h1-8,17H
InChIKeyMPEPUEMVOWZTKY-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trichloromethoxy)phenyl]sulfinylphenol?
The IUPAC name of 4-[4-(trichloromethoxy)phenyl]sulfinylphenol (CID 21200827) is 4-[4-(trichloromethoxy)phenyl]sulfinylphenol.
What is the SMILES notation for 4-[4-(trichloromethoxy)phenyl]sulfinylphenol?
The canonical SMILES for 4-[4-(trichloromethoxy)phenyl]sulfinylphenol is O=S(c1ccc(O)cc1)c1ccc(OC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[4-(trichloromethoxy)phenyl]sulfinylphenol?
The InChIKey is MPEPUEMVOWZTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O3S/c14-13(15,16)19-10-3-7-12(8-4-10)20(18)11-5-1-9(17)2-6-11/h1-8,17H.
What are the key properties of 4-[4-(trichloromethoxy)phenyl]sulfinylphenol?
4-[4-(trichloromethoxy)phenyl]sulfinylphenol has a molecular weight of 351.64 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trichloromethoxy)phenyl]sulfinylphenol is sourced from PubChem (CID 21200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).