[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate

C10H9F3O7S — CID 101396517

IUPAC[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
SMILESCCOC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O
InChIInChI=1S/C10H9F3O7S/c1-3-18-7-6(4-5(2)14)19-9(15)8(7)20-21(16,17)10(11,12)13/h4H,3H2,1-2H3/b6-4-
InChIKeyMKWRLKXMZKHKOC-XQRVVYSFSA-N
MW330.24 g/mol
LogP1.13
Rot. Bonds5

About [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate

[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate (PubChem CID 101396517) has the molecular formula C10H9F3O7S and a molecular weight of 330.24 g/mol. Its IUPAC name is [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
PubChem CID101396517
Molecular FormulaC10H9F3O7S
Molecular Weight330.24 g/mol
Exact Mass330.00
IUPAC Name[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
SMILESCCOC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O
InChIInChI=1S/C10H9F3O7S/c1-3-18-7-6(4-5(2)14)19-9(15)8(7)20-21(16,17)10(11,12)13/h4H,3H2,1-2H3/b6-4-
InChIKeyMKWRLKXMZKHKOC-XQRVVYSFSA-N
XLogP1.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.13
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

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
[(2R)-2-ethyl-5-oxo-2H-furan-4-yl] trifluoromethanesulfonate
CID 60096036
Ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 175115920
Ethyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydrofuran-5-carboxylate
CID 176380791
methyl (2Z)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 10735300
methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 11288476
ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11681989
ethyl (2Z)-2-[3-ethyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 101737097
methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 177410193

Frequently Asked Questions

What is the IUPAC name of [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate (CID 101396517) is [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate is CCOC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O.
What is the InChIKey of [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The InChIKey is MKWRLKXMZKHKOC-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H9F3O7S/c1-3-18-7-6(4-5(2)14)19-9(15)8(7)20-21(16,17)10(11,12)13/h4H,3H2,1-2H3/b6-4-.
What are the key properties of [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate has a molecular weight of 330.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101396517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).