ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate

C9H13F3O5S — CID 175115920

IUPACethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-4-16-8(13)7(5-6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3
InChIKeyJHGMVFMNGBHTIM-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate

ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 175115920) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID175115920
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Nameethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-4-16-8(13)7(5-6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3
InChIKeyJHGMVFMNGBHTIM-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.96
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 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 175115920) is ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate is CCOC(=O)C(=CC(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is JHGMVFMNGBHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-4-16-8(13)7(5-6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate has a molecular weight of 290.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 175115920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).