[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate

C11H12F6O6S2Si — CID 90467841

IUPAC[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F6O6S2Si/c1-26(2,3)9-7(22-24(18,19)10(12,13)14)5-4-6-8(9)23-25(20,21)11(15,16)17/h4-6H,1-3H3
InChIKeyMERCKDHRLBILGW-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.69
Rot. Bonds5

About [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate

[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate (PubChem CID 90467841) has the molecular formula C11H12F6O6S2Si and a molecular weight of 446.42 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
PubChem CID90467841
Molecular FormulaC11H12F6O6S2Si
Molecular Weight446.42 g/mol
Exact Mass445.97
IUPAC Name[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F6O6S2Si/c1-26(2,3)9-7(22-24(18,19)10(12,13)14)5-4-6-8(9)23-25(20,21)11(15,16)17/h4-6H,1-3H3
InChIKeyMERCKDHRLBILGW-UHFFFAOYSA-N
XLogP2.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate (CID 90467841) is [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate is C[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate?
The InChIKey is MERCKDHRLBILGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O6S2Si/c1-26(2,3)9-7(22-24(18,19)10(12,13)14)5-4-6-8(9)23-25(20,21)11(15,16)17/h4-6H,1-3H3.
What are the key properties of [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate?
[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate has a molecular weight of 446.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 90467841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).