(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate

C13H17F3O3SSi — CID 71583113

IUPAC(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O3SSi/c1-5-7-10-8-6-9-11(21(2,3)4)12(10)19-20(17,18)13(14,15)16/h5-6,8-9H,1,7H2,2-4H3
InChIKeyAVQDFQIUXRYUCK-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.19
Rot. Bonds5

About (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate

(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 71583113) has the molecular formula C13H17F3O3SSi and a molecular weight of 338.42 g/mol. Its IUPAC name is (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID71583113
Molecular FormulaC13H17F3O3SSi
Molecular Weight338.42 g/mol
Exact Mass338.06
IUPAC Name(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O3SSi/c1-5-7-10-8-6-9-11(21(2,3)4)12(10)19-20(17,18)13(14,15)16/h5-6,8-9H,1,7H2,2-4H3
InChIKeyAVQDFQIUXRYUCK-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate (CID 71583113) is (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate is C=CCc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is AVQDFQIUXRYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3SSi/c1-5-7-10-8-6-9-11(21(2,3)4)12(10)19-20(17,18)13(14,15)16/h5-6,8-9H,1,7H2,2-4H3.
What are the key properties of (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
(2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 338.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enyl-6-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 71583113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).