[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate

C8H15F3O3SSi — CID 166437190

IUPAC[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate
SMILESCC(/C=C/OS(=O)(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C8H15F3O3SSi/c1-7(16(2,3)4)5-6-14-15(12,13)8(9,10)11/h5-7H,1-4H3/b6-5+
InChIKeyBKJWWBSRSDEAID-AATRIKPKSA-N
MW276.35 g/mol
LogP3.09
Rot. Bonds4

About [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate

[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate (PubChem CID 166437190) has the molecular formula C8H15F3O3SSi and a molecular weight of 276.35 g/mol. Its IUPAC name is [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate
PubChem CID166437190
Molecular FormulaC8H15F3O3SSi
Molecular Weight276.35 g/mol
Exact Mass276.05
IUPAC Name[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate
SMILESCC(/C=C/OS(=O)(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C8H15F3O3SSi/c1-7(16(2,3)4)5-6-14-15(12,13)8(9,10)11/h5-7H,1-4H3/b6-5+
InChIKeyBKJWWBSRSDEAID-AATRIKPKSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.09
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-trimethylsilylbut-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate (CID 166437190) is [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate is CC(/C=C/OS(=O)(=O)C(F)(F)F)[Si](C)(C)C.
What is the InChIKey of [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate?
The InChIKey is BKJWWBSRSDEAID-AATRIKPKSA-N. The full InChI is InChI=1S/C8H15F3O3SSi/c1-7(16(2,3)4)5-6-14-15(12,13)8(9,10)11/h5-7H,1-4H3/b6-5+.
What are the key properties of [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate?
[(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate has a molecular weight of 276.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-trimethylsilylbut-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 166437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).