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

C9H19F3O3SSi — CID 142726166

IUPAC2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H19F3O3SSi/c1-8(2,3)17(4,5)7-6-15-16(13,14)9(10,11)12/h6-7H2,1-5H3
InChIKeyMBCSADJPQDCPTQ-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.36
Rot. Bonds4

About 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate

2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate (PubChem CID 142726166) has the molecular formula C9H19F3O3SSi and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
PubChem CID142726166
Molecular FormulaC9H19F3O3SSi
Molecular Weight292.40 g/mol
Exact Mass292.08
IUPAC Name2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H19F3O3SSi/c1-8(2,3)17(4,5)7-6-15-16(13,14)9(10,11)12/h6-7H2,1-5H3
InChIKeyMBCSADJPQDCPTQ-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.36
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 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate (CID 142726166) is 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
The InChIKey is MBCSADJPQDCPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3O3SSi/c1-8(2,3)17(4,5)7-6-15-16(13,14)9(10,11)12/h6-7H2,1-5H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate?
2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 142726166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).