(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate

C11H13F3O5SSi — CID 11210047

IUPAC(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)OCO2
InChIInChI=1S/C11H13F3O5SSi/c1-21(2,3)10-5-8-7(17-6-18-8)4-9(10)19-20(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyXLWUCIWUIKGPLE-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.19
Rot. Bonds3

About (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate

(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate (PubChem CID 11210047) has the molecular formula C11H13F3O5SSi and a molecular weight of 342.37 g/mol. Its IUPAC name is (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate
PubChem CID11210047
Molecular FormulaC11H13F3O5SSi
Molecular Weight342.37 g/mol
Exact Mass342.02
IUPAC Name(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)OCO2
InChIInChI=1S/C11H13F3O5SSi/c1-21(2,3)10-5-8-7(17-6-18-8)4-9(10)19-20(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyXLWUCIWUIKGPLE-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate (CID 11210047) is (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate is C[Si](C)(C)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)OCO2.
What is the InChIKey of (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate?
The InChIKey is XLWUCIWUIKGPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5SSi/c1-21(2,3)10-5-8-7(17-6-18-8)4-9(10)19-20(15,16)11(12,13)14/h4-5H,6H2,1-3H3.
What are the key properties of (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate?
(6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate has a molecular weight of 342.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-trimethylsilyl-1,3-benzodioxol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11210047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).