[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

C19H23F3O3SSi — CID 134941559

IUPAC[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H23F3O3SSi/c1-14(2)27(15(3)4,16-10-6-5-7-11-16)18-13-9-8-12-17(18)25-26(23,24)19(20,21)22/h5-15H,1-4H3
InChIKeyTXOFVXSGPXMAKB-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.30
Rot. Bonds6

About [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate

[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (PubChem CID 134941559) has the molecular formula C19H23F3O3SSi and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
PubChem CID134941559
Molecular FormulaC19H23F3O3SSi
Molecular Weight416.54 g/mol
Exact Mass416.11
IUPAC Name[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C19H23F3O3SSi/c1-14(2)27(15(3)4,16-10-6-5-7-11-16)18-13-9-8-12-17(18)25-26(23,24)19(20,21)22/h5-15H,1-4H3
InChIKeyTXOFVXSGPXMAKB-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.30
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-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate (CID 134941559) is [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](c1ccccc1)(c1ccccc1OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
The InChIKey is TXOFVXSGPXMAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3SSi/c1-14(2)27(15(3)4,16-10-6-5-7-11-16)18-13-9-8-12-17(18)25-26(23,24)19(20,21)22/h5-15H,1-4H3.
What are the key properties of [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate?
[2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate has a molecular weight of 416.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[phenyl-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134941559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).