(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride

C10H15F5O3SSi — CID 158690774

IUPAC(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.F.F
InChIInChI=1S/C10H13F3O3SSi.2FH/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-7H,1-3H3;2*1H
InChIKeyAUOHLJMWPZJWHZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.77
Rot. Bonds3

About (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride

(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride (PubChem CID 158690774) has the molecular formula C10H15F5O3SSi and a molecular weight of 338.37 g/mol. Its IUPAC name is (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride.

Molecular Properties

Compound Name(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
PubChem CID158690774
Molecular FormulaC10H15F5O3SSi
Molecular Weight338.37 g/mol
Exact Mass338.04
IUPAC Name(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
SMILESC[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.F.F
InChIInChI=1S/C10H13F3O3SSi.2FH/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-7H,1-3H3;2*1H
InChIKeyAUOHLJMWPZJWHZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride?
The IUPAC name of (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride (CID 158690774) is (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride.
What is the SMILES notation for (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride?
The canonical SMILES for (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride is C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F.F.F.
What is the InChIKey of (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride?
The InChIKey is AUOHLJMWPZJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3SSi.2FH/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13;;/h4-7H,1-3H3;2*1H.
What are the key properties of (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride?
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride has a molecular weight of 338.37 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride is sourced from PubChem (CID 158690774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).