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

C12H11F3O6S — CID 87280665

IUPAC[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC1C
InChIInChI=1S/C12H11F3O6S/c1-6-11(20-7(2)16)9-4-3-8(5-10(9)19-6)21-22(17,18)12(13,14)15/h3-6,11H,1-2H3/t6?,11-/m1/s1
InChIKeyKVUFNJVQHKBLGK-MGAKOFKPSA-N
MW340.28 g/mol
LogP2.30
Rot. Bonds3

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

[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 87280665) has the molecular formula C12H11F3O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID87280665
Molecular FormulaC12H11F3O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Name[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC1C
InChIInChI=1S/C12H11F3O6S/c1-6-11(20-7(2)16)9-4-3-8(5-10(9)19-6)21-22(17,18)12(13,14)15/h3-6,11H,1-2H3/t6?,11-/m1/s1
InChIKeyKVUFNJVQHKBLGK-MGAKOFKPSA-N
XLogP2.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.30
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 [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 87280665) is [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OC1C.
What is the InChIKey of [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is KVUFNJVQHKBLGK-MGAKOFKPSA-N. The full InChI is InChI=1S/C12H11F3O6S/c1-6-11(20-7(2)16)9-4-3-8(5-10(9)19-6)21-22(17,18)12(13,14)15/h3-6,11H,1-2H3/t6?,11-/m1/s1.
What are the key properties of [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 340.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 87280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).