[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate

C13H19F3O6SSi — CID 10992734

IUPAC[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C13H19F3O6SSi/c1-12(2,3)24(4,5)20-7-6-9-8-10(11(17)21-9)22-23(18,19)13(14,15)16/h6,8H,7H2,1-5H3/b9-6-
InChIKeyFYSGMHSAQPSQDP-TWGQIWQCSA-N
MW388.44 g/mol
LogP3.20
Rot. Bonds5

About [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate

[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate (PubChem CID 10992734) has the molecular formula C13H19F3O6SSi and a molecular weight of 388.44 g/mol. Its IUPAC name is [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate
PubChem CID10992734
Molecular FormulaC13H19F3O6SSi
Molecular Weight388.44 g/mol
Exact Mass388.06
IUPAC Name[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C13H19F3O6SSi/c1-12(2,3)24(4,5)20-7-6-9-8-10(11(17)21-9)22-23(18,19)13(14,15)16/h6,8H,7H2,1-5H3/b9-6-
InChIKeyFYSGMHSAQPSQDP-TWGQIWQCSA-N
XLogP3.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.20
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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Related Compounds

ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11438464
ethyl (2Z)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 134932423

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate (CID 10992734) is [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OC/C=C1/C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1.
What is the InChIKey of [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate?
The InChIKey is FYSGMHSAQPSQDP-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H19F3O6SSi/c1-12(2,3)24(4,5)20-7-6-9-8-10(11(17)21-9)22-23(18,19)13(14,15)16/h6,8H,7H2,1-5H3/b9-6-.
What are the key properties of [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate?
[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate has a molecular weight of 388.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10992734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).