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

C9H7F3O7S — CID 11666827

IUPAC[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
SMILESCOC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O
InChIInChI=1S/C9H7F3O7S/c1-4(13)3-5-6(17-2)7(8(14)18-5)19-20(15,16)9(10,11)12/h3H,1-2H3/b5-3-
InChIKeyIFDHJAGOXVZAKW-HYXAFXHYSA-N
MW316.21 g/mol
LogP0.74
Rot. Bonds4

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

[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate (PubChem CID 11666827) has the molecular formula C9H7F3O7S and a molecular weight of 316.21 g/mol. Its IUPAC name is [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
PubChem CID11666827
Molecular FormulaC9H7F3O7S
Molecular Weight316.21 g/mol
Exact Mass315.99
IUPAC Name[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
SMILESCOC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O
InChIInChI=1S/C9H7F3O7S/c1-4(13)3-5-6(17-2)7(8(14)18-5)19-20(15,16)9(10,11)12/h3H,1-2H3/b5-3-
InChIKeyIFDHJAGOXVZAKW-HYXAFXHYSA-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

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
[(2R)-2-ethyl-5-oxo-2H-furan-4-yl] trifluoromethanesulfonate
CID 60096036
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
[(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
methyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 177410193

Frequently Asked Questions

What is the IUPAC name of [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate (CID 11666827) is [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate is COC1=C(OS(=O)(=O)C(F)(F)F)C(=O)O/C1=C\C(C)=O.
What is the InChIKey of [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
The InChIKey is IFDHJAGOXVZAKW-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H7F3O7S/c1-4(13)3-5-6(17-2)7(8(14)18-5)19-20(15,16)9(10,11)12/h3H,1-2H3/b5-3-.
What are the key properties of [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate?
[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate 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 [(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).