ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate

C13H11F3O6S — CID 88545305

IUPACethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
SMILESCCOC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H11F3O6S/c1-2-20-12(17)5-8-7-21-11-6-9(3-4-10(8)11)22-23(18,19)13(14,15)16/h3-4,6-7H,2,5H2,1H3
InChIKeyPUVAODZVCNTBSG-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate

ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate (PubChem CID 88545305) has the molecular formula C13H11F3O6S and a molecular weight of 352.29 g/mol. Its IUPAC name is ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
PubChem CID88545305
Molecular FormulaC13H11F3O6S
Molecular Weight352.29 g/mol
Exact Mass352.02
IUPAC Nameethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
SMILESCCOC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H11F3O6S/c1-2-20-12(17)5-8-7-21-11-6-9(3-4-10(8)11)22-23(18,19)13(14,15)16/h3-4,6-7H,2,5H2,1H3
InChIKeyPUVAODZVCNTBSG-UHFFFAOYSA-N
XLogP2.77
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate (CID 88545305) is ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate is CCOC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The InChIKey is PUVAODZVCNTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O6S/c1-2-20-12(17)5-8-7-21-11-6-9(3-4-10(8)11)22-23(18,19)13(14,15)16/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate has a molecular weight of 352.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 88545305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).