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

C8H5F3O7S — CID 177410193

IUPACmethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C8H5F3O7S/c1-16-6(12)3-4-2-5(7(13)17-4)18-19(14,15)8(9,10)11/h2-3H,1H3/b4-3+
InChIKeyZQDHSXNNDGDZTE-ONEGZZNKSA-N
MW302.18 g/mol
LogP0.35
Rot. Bonds3

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

methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (PubChem CID 177410193) has the molecular formula C8H5F3O7S and a molecular weight of 302.18 g/mol. Its IUPAC name is methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
PubChem CID177410193
Molecular FormulaC8H5F3O7S
Molecular Weight302.18 g/mol
Exact Mass301.97
IUPAC Namemethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C8H5F3O7S/c1-16-6(12)3-4-2-5(7(13)17-4)18-19(14,15)8(9,10)11/h2-3H,1H3/b4-3+
InChIKeyZQDHSXNNDGDZTE-ONEGZZNKSA-N
XLogP0.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 50.35
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
ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11438464
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (CID 177410193) is methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is COC(=O)/C=C1\C=C(OS(=O)(=O)C(F)(F)F)C(=O)O1.
What is the InChIKey of methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The InChIKey is ZQDHSXNNDGDZTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5F3O7S/c1-16-6(12)3-4-2-5(7(13)17-4)18-19(14,15)8(9,10)11/h2-3H,1H3/b4-3+.
What are the key properties of methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate has a molecular weight of 302.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is sourced from PubChem (CID 177410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).