1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate

C9H19F3O3SSi — CID 175376461

IUPAC1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C9H19F3O3SSi/c1-7(17(5,6)8(2,3)4)15-16(13,14)9(10,11)12/h7H,1-6H3
InChIKeyLQOAICOAZDXGSH-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.29
Rot. Bonds3

About 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate

1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate (PubChem CID 175376461) has the molecular formula C9H19F3O3SSi and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
PubChem CID175376461
Molecular FormulaC9H19F3O3SSi
Molecular Weight292.40 g/mol
Exact Mass292.08
IUPAC Name1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C9H19F3O3SSi/c1-7(17(5,6)8(2,3)4)15-16(13,14)9(10,11)12/h7H,1-6H3
InChIKeyLQOAICOAZDXGSH-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate (CID 175376461) is 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The InChIKey is LQOAICOAZDXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3O3SSi/c1-7(17(5,6)8(2,3)4)15-16(13,14)9(10,11)12/h7H,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 175376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).