ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

C9H7F3O7S — CID 11438464

IUPACethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C9H7F3O7S/c1-2-17-7(13)4-5-3-6(8(14)18-5)19-20(15,16)9(10,11)12/h3-4H,2H2,1H3/b5-4+
InChIKeyIYVXJJRVXCMYKD-SNAWJCMRSA-N
MW316.21 g/mol
LogP0.74
Rot. Bonds4

About ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (PubChem CID 11438464) has the molecular formula C9H7F3O7S and a molecular weight of 316.21 g/mol. Its IUPAC name is ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
PubChem CID11438464
Molecular FormulaC9H7F3O7S
Molecular Weight316.21 g/mol
Exact Mass315.99
IUPAC Nameethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C9H7F3O7S/c1-2-17-7(13)4-5-3-6(8(14)18-5)19-20(15,16)9(10,11)12/h3-4H,2H2,1H3/b5-4+
InChIKeyIYVXJJRVXCMYKD-SNAWJCMRSA-N
XLogP0.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(Trifluoromethanesulfonyloxy)pyran-2-one
CID 50901598
methyl (2Z)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 21580091
ethyl (2Z)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 134932423
ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135075211
[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
CID 11666827
methyl (2Z)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 10735300
[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxofuran-3-yl] trifluoromethanesulfonate
CID 10992734
ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11681989
(5-oxo-2H-furan-4-yl) trifluoromethanesulfonate
CID 15883473
[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
CID 101396517
ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 102105542
methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 177410193

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (CID 11438464) is ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is CCOC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1.
What is the InChIKey of ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The InChIKey is IYVXJJRVXCMYKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7F3O7S/c1-2-17-7(13)4-5-3-6(8(14)18-5)19-20(15,16)9(10,11)12/h3-4H,2H2,1H3/b5-4+.
What are the key properties of ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate has a molecular weight of 316.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is sourced from PubChem (CID 11438464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).