methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate

C16H13F3O9S — CID 11224402

IUPACmethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccc(OC)cc1
InChIInChI=1S/C16H13F3O9S/c1-24-9-6-4-8(5-7-9)10(14(20)26-3)11-12(25-2)13(15(21)27-11)28-29(22,23)16(17,18)19/h4-7H,1-3H3/b11-10+
InChIKeyOVUXRIGBIJEZML-ZHACJKMWSA-N
MW438.33 g/mol
LogP1.86
Rot. Bonds6

About methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate

methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate (PubChem CID 11224402) has the molecular formula C16H13F3O9S and a molecular weight of 438.33 g/mol. Its IUPAC name is methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate
PubChem CID11224402
Molecular FormulaC16H13F3O9S
Molecular Weight438.33 g/mol
Exact Mass438.02
IUPAC Namemethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccc(OC)cc1
InChIInChI=1S/C16H13F3O9S/c1-24-9-6-4-8(5-7-9)10(14(20)26-3)11-12(25-2)13(15(21)27-11)28-29(22,23)16(17,18)19/h4-7H,1-3H3/b11-10+
InChIKeyOVUXRIGBIJEZML-ZHACJKMWSA-N
XLogP1.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate (CID 11224402) is methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate is COC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate?
The InChIKey is OVUXRIGBIJEZML-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13F3O9S/c1-24-9-6-4-8(5-7-9)10(14(20)26-3)11-12(25-2)13(15(21)27-11)28-29(22,23)16(17,18)19/h4-7H,1-3H3/b11-10+.
What are the key properties of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate?
methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate has a molecular weight of 438.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 11224402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).