ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

C11H11F3O8S — CID 11681989

IUPACethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OCC
InChIInChI=1S/C11H11F3O8S/c1-3-19-7(15)5-6-8(20-4-2)9(10(16)21-6)22-23(17,18)11(12,13)14/h5H,3-4H2,1-2H3/b6-5-
InChIKeyDZGWIVPMRIRZOD-WAYWQWQTSA-N
MW360.26 g/mol
LogP1.10
Rot. Bonds6

About ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (PubChem CID 11681989) has the molecular formula C11H11F3O8S and a molecular weight of 360.26 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
PubChem CID11681989
Molecular FormulaC11H11F3O8S
Molecular Weight360.26 g/mol
Exact Mass360.01
IUPAC Nameethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OCC
InChIInChI=1S/C11H11F3O8S/c1-3-19-7(15)5-6-8(20-4-2)9(10(16)21-6)22-23(17,18)11(12,13)14/h5H,3-4H2,1-2H3/b6-5-
InChIKeyDZGWIVPMRIRZOD-WAYWQWQTSA-N
XLogP1.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
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 6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-dioxepine-7-carboxylate
CID 172213338
methyl (2Z)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 10735300
[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
CID 101396517
ethyl (2Z)-2-[3-ethyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 101737097
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 (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (CID 11681989) is ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OCC.
What is the InChIKey of ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The InChIKey is DZGWIVPMRIRZOD-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H11F3O8S/c1-3-19-7(15)5-6-8(20-4-2)9(10(16)21-6)22-23(17,18)11(12,13)14/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate has a molecular weight of 360.26 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is sourced from PubChem (CID 11681989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).