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

C9H7F3O8S — CID 102105542

IUPACethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1O
InChIInChI=1S/C9H7F3O8S/c1-2-18-5(13)3-4-6(14)7(8(15)19-4)20-21(16,17)9(10,11)12/h3,14H,2H2,1H3/b4-3-
InChIKeySZJJIUKVZHCUMQ-ARJAWSKDSA-N
MW332.21 g/mol
LogP0.63
Rot. Bonds4

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

ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (PubChem CID 102105542) has the molecular formula C9H7F3O8S and a molecular weight of 332.21 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
PubChem CID102105542
Molecular FormulaC9H7F3O8S
Molecular Weight332.21 g/mol
Exact Mass331.98
IUPAC Nameethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1O
InChIInChI=1S/C9H7F3O8S/c1-2-18-5(13)3-4-6(14)7(8(15)19-4)20-21(16,17)9(10,11)12/h3,14H,2H2,1H3/b4-3-
InChIKeySZJJIUKVZHCUMQ-ARJAWSKDSA-N
XLogP0.63
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
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
methyl (2Z)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 10735300
ethyl (2Z)-2-[3-ethoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11681989
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-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (CID 102105542) is ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1O.
What is the InChIKey of ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The InChIKey is SZJJIUKVZHCUMQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H7F3O8S/c1-2-18-5(13)3-4-6(14)7(8(15)19-4)20-21(16,17)9(10,11)12/h3,14H,2H2,1H3/b4-3-.
What are the key properties of ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate has a molecular weight of 332.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-hydroxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is sourced from PubChem (CID 102105542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).