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

C15H11F3O8S — CID 11373174

IUPACmethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccccc1
InChIInChI=1S/C15H11F3O8S/c1-23-11-10(9(13(19)24-2)8-6-4-3-5-7-8)25-14(20)12(11)26-27(21,22)15(16,17)18/h3-7H,1-2H3/b10-9+
InChIKeyHXJZHLRHPZWZPB-MDZDMXLPSA-N
MW408.31 g/mol
LogP1.85
Rot. Bonds5

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

methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate (PubChem CID 11373174) has the molecular formula C15H11F3O8S and a molecular weight of 408.31 g/mol. Its IUPAC name is methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate
PubChem CID11373174
Molecular FormulaC15H11F3O8S
Molecular Weight408.31 g/mol
Exact Mass408.01
IUPAC Namemethyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccccc1
InChIInChI=1S/C15H11F3O8S/c1-23-11-10(9(13(19)24-2)8-6-4-3-5-7-8)25-14(20)12(11)26-27(21,22)15(16,17)18/h3-7H,1-2H3/b10-9+
InChIKeyHXJZHLRHPZWZPB-MDZDMXLPSA-N
XLogP1.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate (CID 11373174) is methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1/OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1OC)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate?
The InChIKey is HXJZHLRHPZWZPB-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H11F3O8S/c1-23-11-10(9(13(19)24-2)8-6-4-3-5-7-8)25-14(20)12(11)26-27(21,22)15(16,17)18/h3-7H,1-2H3/b10-9+.
What are the key properties of methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate?
methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate has a molecular weight of 408.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylacetate is sourced from PubChem (CID 11373174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).