[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate

C16H23F3O3SSi — CID 166437908

IUPAC[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)C(/C=C/OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H23F3O3SSi/c1-4-24(5-2,6-3)15(14-10-8-7-9-11-14)12-13-22-23(20,21)16(17,18)19/h7-13,15H,4-6H2,1-3H3/b13-12+
InChIKeyBKJJOKNTPKDJQL-OUKQBFOZSA-N
MW380.50 g/mol
LogP5.20
Rot. Bonds8

About [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate

[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 166437908) has the molecular formula C16H23F3O3SSi and a molecular weight of 380.50 g/mol. Its IUPAC name is [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
PubChem CID166437908
Molecular FormulaC16H23F3O3SSi
Molecular Weight380.50 g/mol
Exact Mass380.11
IUPAC Name[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)C(/C=C/OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H23F3O3SSi/c1-4-24(5-2,6-3)15(14-10-8-7-9-11-14)12-13-22-23(20,21)16(17,18)19/h7-13,15H,4-6H2,1-3H3/b13-12+
InChIKeyBKJJOKNTPKDJQL-OUKQBFOZSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate (CID 166437908) is [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate is CC[Si](CC)(CC)C(/C=C/OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is BKJJOKNTPKDJQL-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H23F3O3SSi/c1-4-24(5-2,6-3)15(14-10-8-7-9-11-14)12-13-22-23(20,21)16(17,18)19/h7-13,15H,4-6H2,1-3H3/b13-12+.
What are the key properties of [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate?
[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 380.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 166437908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).