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

C12H9F3O6S — CID 135361390

IUPACmethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C12H9F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5-6H,4H2,1H3
InChIKeyGNXFYICHHSAOJJ-UHFFFAOYSA-N
MW338.26 g/mol
LogP2.38
Rot. Bonds4

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

methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate (PubChem CID 135361390) has the molecular formula C12H9F3O6S and a molecular weight of 338.26 g/mol. Its IUPAC name is methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
PubChem CID135361390
Molecular FormulaC12H9F3O6S
Molecular Weight338.26 g/mol
Exact Mass338.01
IUPAC Namemethyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate
SMILESCOC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C12H9F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5-6H,4H2,1H3
InChIKeyGNXFYICHHSAOJJ-UHFFFAOYSA-N
XLogP2.38
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.38
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 methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate (CID 135361390) is methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate is COC(=O)Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
The InChIKey is GNXFYICHHSAOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate?
methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate has a molecular weight of 338.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 135361390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).