[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate

C23H23F3O3SSi — CID 135075913

IUPAC[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H23F3O3SSi/c1-22(2,3)31(18-12-6-4-7-13-18,19-14-8-5-9-15-19)21-17-11-10-16-20(21)29-30(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyJTTGIBDPUIRPIQ-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.19
Rot. Bonds5

About [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate

[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 135075913) has the molecular formula C23H23F3O3SSi and a molecular weight of 464.58 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID135075913
Molecular FormulaC23H23F3O3SSi
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC Name[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H23F3O3SSi/c1-22(2,3)31(18-12-6-4-7-13-18,19-14-8-5-9-15-19)21-17-11-10-16-20(21)29-30(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyJTTGIBDPUIRPIQ-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.19
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
Methyltriphenoxyphosphonium trifluoromethanesulfonate
CID 21150939
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
Silyl phenyl triflate
CID 162534336
Silane, diphenylisobutoxy(2,3,4-trifluorophenoxy)-
CID 91732732
Silane, diphenylhexyloxy(2,3,4-trifluorophenoxy)-
CID 91732747
Silane, diphenylisohexyloxy(2,3,4-trifluorophenoxy)-
CID 91732748
Silane, diphenylheptyloxy(2,3,4-trifluorophenoxy)-
CID 91732755
Silane, diphenylethoxy(2,3,4-trifluorophenoxy)-
CID 91736238
Silane, diphenylpropoxy(2,3,4-trifluorophenoxy)-
CID 91737894
Silane, diphenylbutoxy(2,3,4-trifluorophenoxy)-
CID 91738933

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate (CID 135075913) is [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate is CC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JTTGIBDPUIRPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3SSi/c1-22(2,3)31(18-12-6-4-7-13-18,19-14-8-5-9-15-19)21-17-11-10-16-20(21)29-30(27,28)23(24,25)26/h4-17H,1-3H3.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate?
[2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 464.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135075913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).