ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate

C8H11F3O5S — CID 10850037

IUPACethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O5S/c1-4-15-7(12)5(2)6(3)16-17(13,14)8(9,10)11/h4H2,1-3H3/b6-5-
InChIKeyWQCHRUMUPMFLGG-WAYWQWQTSA-N
MW276.23 g/mol
LogP1.71
Rot. Bonds4

About ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate

ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 10850037) has the molecular formula C8H11F3O5S and a molecular weight of 276.23 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID10850037
Molecular FormulaC8H11F3O5S
Molecular Weight276.23 g/mol
Exact Mass276.03
IUPAC Nameethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O5S/c1-4-15-7(12)5(2)6(3)16-17(13,14)8(9,10)11/h4H2,1-3H3/b6-5-
InChIKeyWQCHRUMUPMFLGG-WAYWQWQTSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 10850037) is ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate is CCOC(=O)/C(C)=C(/C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is WQCHRUMUPMFLGG-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11F3O5S/c1-4-15-7(12)5(2)6(3)16-17(13,14)8(9,10)11/h4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 276.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 10850037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).