[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate

C11H9F3O3S — CID 146008528

IUPAC[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3S/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3
InChIKeyWXOFBXSDGWEZDG-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.04
Rot. Bonds4

About [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate

[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate (PubChem CID 146008528) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
PubChem CID146008528
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3S/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3
InChIKeyWXOFBXSDGWEZDG-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate (CID 146008528) is [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate is CC(=O)OCC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate?
The InChIKey is WXOFBXSDGWEZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c1-7(15)17-6-10(16)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate?
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate has a molecular weight of 278.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate is sourced from PubChem (CID 146008528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).