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

C11H11F3O5S — CID 54208080

IUPACethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O5S/c1-2-18-10(15)7-8-3-5-9(6-4-8)19-20(16,17)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyPTYPGSCXBSWOBG-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.02
Rot. Bonds5

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

ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 54208080) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID54208080
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Nameethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O5S/c1-2-18-10(15)7-8-3-5-9(6-4-8)19-20(16,17)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyPTYPGSCXBSWOBG-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 54208080) is ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is CCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is PTYPGSCXBSWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-2-18-10(15)7-8-3-5-9(6-4-8)19-20(16,17)11(12,13)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]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 ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 54208080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).