2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate

C11H11F3O5S — CID 11197724

IUPAC2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O5S/c1-8(15)18-7-6-9-2-4-10(5-3-9)19-20(16,17)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyKQWGBWPGLDKICK-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.02
Rot. Bonds5

About 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate

2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate (PubChem CID 11197724) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate
PubChem CID11197724
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O5S/c1-8(15)18-7-6-9-2-4-10(5-3-9)19-20(16,17)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyKQWGBWPGLDKICK-UHFFFAOYSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate?
The IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate (CID 11197724) is 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate is CC(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate?
The InChIKey is KQWGBWPGLDKICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-8(15)18-7-6-9-2-4-10(5-3-9)19-20(16,17)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate?
2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate has a molecular weight of 312.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate is sourced from PubChem (CID 11197724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).