2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate

C12H21F3O3SSi — CID 134884932

IUPAC2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate
SMILESCC(C)[Si](C#COS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C12H21F3O3SSi/c1-9(2)20(10(3)4,11(5)6)8-7-18-19(16,17)12(13,14)15/h9-11H,1-6H3
InChIKeyRRKQUYRDZYFERC-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.03
Rot. Bonds4

About 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate

2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate (PubChem CID 134884932) has the molecular formula C12H21F3O3SSi and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate
PubChem CID134884932
Molecular FormulaC12H21F3O3SSi
Molecular Weight330.44 g/mol
Exact Mass330.09
IUPAC Name2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate
SMILESCC(C)[Si](C#COS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C12H21F3O3SSi/c1-9(2)20(10(3)4,11(5)6)8-7-18-19(16,17)12(13,14)15/h9-11H,1-6H3
InChIKeyRRKQUYRDZYFERC-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triisopropylsilyl trifluoromethanesulfonate
CID 2724529
Trifluoromethanesulfonic Acid Diethylisopropylsilyl Ester
CID 10956833
Tri(propan-2-yl)-[2-(trifluoromethylsulfonyl)ethynyl]silane
CID 5461844
4-(Trimethylsilyl)but-3-yn-1-yl trifluoromethanesulfonate
CID 12174447
Tri(propan-2-yl)-(trifluoromethylsulfonyl)silane
CID 11346822
[Methyl-di(propan-2-yl)silyl] trifluoromethanesulfonate
CID 13352582
Trifluoromethanesulfonic acid tripropylsilyl ester
CID 22728496
Trifluoromethanesulfonic acid tributylsilyl ester
CID 22935915
Fluoro difluoro-tri(propan-2-yl)silylmethanesulfonate
CID 57239917
[Diethyl(propyl)silyl] trifluoromethanesulfonate
CID 57321093
[Butyl-di(propan-2-yl)silyl] trifluoromethanesulfonate
CID 58817288
Methanesulfonic acid, trifluoro-, (triethylsilyl)methyl ester
CID 71320287

Frequently Asked Questions

What is the IUPAC name of 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate?
The IUPAC name of 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate (CID 134884932) is 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate.
What is the SMILES notation for 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate?
The canonical SMILES for 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate is CC(C)[Si](C#COS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate?
The InChIKey is RRKQUYRDZYFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3SSi/c1-9(2)20(10(3)4,11(5)6)8-7-18-19(16,17)12(13,14)15/h9-11H,1-6H3.
What are the key properties of 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate?
2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate has a molecular weight of 330.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tri(propan-2-yl)silylethynyl trifluoromethanesulfonate is sourced from PubChem (CID 134884932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).