[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate

C17H19F3O3SSi — CID 102031445

IUPAC[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC[Si](CC)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H19F3O3SSi/c1-3-25(4-2,14-10-6-5-7-11-14)16-13-9-8-12-15(16)23-24(21,22)17(18,19)20/h5-13H,3-4H2,1-2H3
InChIKeyZAQMCBDSCYQQTO-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.52
Rot. Bonds6

About [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate

[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 102031445) has the molecular formula C17H19F3O3SSi and a molecular weight of 388.48 g/mol. Its IUPAC name is [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID102031445
Molecular FormulaC17H19F3O3SSi
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC[Si](CC)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H19F3O3SSi/c1-3-25(4-2,14-10-6-5-7-11-14)16-13-9-8-12-15(16)23-24(21,22)17(18,19)20/h5-13H,3-4H2,1-2H3
InChIKeyZAQMCBDSCYQQTO-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.52
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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Related Compounds

Silane, dimethyldiphenoxy-
CID 76972
Phenyl Trifluoromethanesulfonate
CID 548641
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
4-Methyl-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11449792
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
Methyltriphenoxyphosphonium trifluoromethanesulfonate
CID 21150939
[4-[Diethyl-(4-sulfamoyloxyphenyl)silyl]phenyl] sulfamate
CID 90670787
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
Trifluoromethanesulfonic acid 2-(trimethylsilyloxy)phenyl ester
CID 89544622
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
Silyl phenyl triflate
CID 162534336

Frequently Asked Questions

What is the IUPAC name of [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate (CID 102031445) is [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate is CC[Si](CC)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZAQMCBDSCYQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3SSi/c1-3-25(4-2,14-10-6-5-7-11-14)16-13-9-8-12-15(16)23-24(21,22)17(18,19)20/h5-13H,3-4H2,1-2H3.
What are the key properties of [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate?
[2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 388.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[diethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102031445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).