(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate

C16H27F3O3SSi2 — CID 134947857

IUPAC(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)c1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C16H27F3O3SSi2/c1-7-25(8-2,9-3)14-12-10-11-13(15(14)24(4,5)6)22-23(20,21)16(17,18)19/h10-12H,7-9H2,1-6H3
InChIKeyOPDJWDWZGZCYFD-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.18
Rot. Bonds7

About (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate

(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 134947857) has the molecular formula C16H27F3O3SSi2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID134947857
Molecular FormulaC16H27F3O3SSi2
Molecular Weight412.62 g/mol
Exact Mass412.12
IUPAC Name(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)c1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C16H27F3O3SSi2/c1-7-25(8-2,9-3)14-12-10-11-13(15(14)24(4,5)6)22-23(20,21)16(17,18)19/h10-12H,7-9H2,1-6H3
InChIKeyOPDJWDWZGZCYFD-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.18
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'}

Analyze (3-triethylsilyl-2-trimethylsilylphenyl) 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

Phenyl nonafluorobutane-1-sulfonate
CID 429733
Phenyl Trifluoromethanesulfonate
CID 548641
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
4-Methyl-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11449792
2-Methyl-6-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182646
m-Fluorophenyl trifluoromethanesulfonate
CID 550560
4-Fluorophenyl trifluoromethanesulfonate
CID 10977674
4-Chloro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10980513
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
2-(tert-Butyldimethylsilyl)-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 122227854
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861

Frequently Asked Questions

What is the IUPAC name of (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 134947857) is (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate is CC[Si](CC)(CC)c1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.
What is the InChIKey of (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is OPDJWDWZGZCYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O3SSi2/c1-7-25(8-2,9-3)14-12-10-11-13(15(14)24(4,5)6)22-23(20,21)16(17,18)19/h10-12H,7-9H2,1-6H3.
What are the key properties of (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 412.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-triethylsilyl-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134947857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).