(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate

C11H9F3O6S — CID 22351418

IUPAC(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C11H9F3O6S/c1-10(2)18-8-5-6(3-4-7(8)9(15)19-10)20-21(16,17)11(12,13)14/h3-5H,1-2H3
InChIKeyVNKQADHHWGGQAY-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.20
Rot. Bonds2

About (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate

(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate (PubChem CID 22351418) has the molecular formula C11H9F3O6S and a molecular weight of 326.25 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate
PubChem CID22351418
Molecular FormulaC11H9F3O6S
Molecular Weight326.25 g/mol
Exact Mass326.01
IUPAC Name(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C11H9F3O6S/c1-10(2)18-8-5-6(3-4-7(8)9(15)19-10)20-21(16,17)11(12,13)14/h3-5H,1-2H3
InChIKeyVNKQADHHWGGQAY-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.20
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 (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate (CID 22351418) is (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate is CC1(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1.
What is the InChIKey of (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate?
The InChIKey is VNKQADHHWGGQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O6S/c1-10(2)18-8-5-6(3-4-7(8)9(15)19-10)20-21(16,17)11(12,13)14/h3-5H,1-2H3.
What are the key properties of (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate?
(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate has a molecular weight of 326.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22351418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).