[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate

C12H8F6O9S2 — CID 53396421

IUPAC[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2c(cc(OS(=O)(=O)C(F)(F)F)cc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C12H8F6O9S2/c1-10(2)24-6-3-5(26-28(20,21)11(13,14)15)4-7(8(6)9(19)25-10)27-29(22,23)12(16,17)18/h3-4H,1-2H3
InChIKeySTZNGFVMXJHHIE-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.43
Rot. Bonds4

About [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate

[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate (PubChem CID 53396421) has the molecular formula C12H8F6O9S2 and a molecular weight of 474.31 g/mol. Its IUPAC name is [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate
PubChem CID53396421
Molecular FormulaC12H8F6O9S2
Molecular Weight474.31 g/mol
Exact Mass473.95
IUPAC Name[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2c(cc(OS(=O)(=O)C(F)(F)F)cc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C12H8F6O9S2/c1-10(2)24-6-3-5(26-28(20,21)11(13,14)15)4-7(8(6)9(19)25-10)27-29(22,23)12(16,17)18/h3-4H,1-2H3
InChIKeySTZNGFVMXJHHIE-UHFFFAOYSA-N
XLogP2.43
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate (CID 53396421) is [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate is CC1(C)OC(=O)c2c(cc(OS(=O)(=O)C(F)(F)F)cc2OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is STZNGFVMXJHHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O9S2/c1-10(2)24-6-3-5(26-28(20,21)11(13,14)15)4-7(8(6)9(19)25-10)27-29(22,23)12(16,17)18/h3-4H,1-2H3.
What are the key properties of [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate?
[2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 474.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-oxo-5-(trifluoromethylsulfonyloxy)-1,3-benzodioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53396421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).