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

C12H11F3O6S — CID 86667620

IUPACmethyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyRXACGVBIQVTHAV-SSDOTTSWSA-N
MW340.28 g/mol
LogP1.95
Rot. Bonds4

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

methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667620) has the molecular formula C12H11F3O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86667620
Molecular FormulaC12H11F3O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Namemethyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyRXACGVBIQVTHAV-SSDOTTSWSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.95
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-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667620) is methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is RXACGVBIQVTHAV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11F3O6S/c1-19-11(16)4-7-6-20-10-5-8(2-3-9(7)10)21-22(17,18)12(13,14)15/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 340.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86667620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).