[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C14H18F6O6S2Si — CID 122227854

IUPAC[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F6O6S2Si/c1-12(2,3)29(4,5)11-9(25-27(21,22)13(15,16)17)7-6-8-10(11)26-28(23,24)14(18,19)20/h6-8H,1-5H3
InChIKeyJKXZKLMJGSXONN-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.86
Rot. Bonds5

About [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 122227854) has the molecular formula C14H18F6O6S2Si and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID122227854
Molecular FormulaC14H18F6O6S2Si
Molecular Weight488.50 g/mol
Exact Mass488.02
IUPAC Name[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F6O6S2Si/c1-12(2,3)29(4,5)11-9(25-27(21,22)13(15,16)17)7-6-8-10(11)26-28(23,24)14(18,19)20/h6-8H,1-5H3
InChIKeyJKXZKLMJGSXONN-UHFFFAOYSA-N
XLogP3.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
2-Iodo-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 102129048
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
[3-(Trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 90467841
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
(5-Methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 125494935
(3,6-Difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 156804510
[2,4-Bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 122227854) is [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is JKXZKLMJGSXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6S2Si/c1-12(2,3)29(4,5)11-9(25-27(21,22)13(15,16)17)7-6-8-10(11)26-28(23,24)14(18,19)20/h6-8H,1-5H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 488.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122227854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).