ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

C9H13F3O5S — CID 102519158

IUPACethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H13F3O5S/c1-4-16-8(13)5-7(6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3/b7-5+
InChIKeyOVCGKWPULWXCQB-FNORWQNLSA-N
MW290.26 g/mol
LogP1.96
Rot. Bonds5

About ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 102519158) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID102519158
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Nameethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H13F3O5S/c1-4-16-8(13)5-7(6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3/b7-5+
InChIKeyOVCGKWPULWXCQB-FNORWQNLSA-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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Related Compounds

3-(Trifluoromethylsulfonyloxy)isocrotonic acid ethyl ester
CID 11021668
3-(Trifluoromethylsulfonyloxy)crotonic acid ethyl ester
CID 11207722
3-(Trifluoromethylsulfonyloxy)-7,11-dimethyl-2,6,10-dodecatrienoic acid ethyl ester
CID 10971343
ethyl (Z)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 102519157
methyl (E)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 16037166
tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 102519154
ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135075211
ethyl (Z)-3-(trifluoromethylsulfonyloxy)hept-2-enoate
CID 19936809
Ethyl 3-trifluoromethanesulfonyloxy-2-heptenoate
CID 54561069
ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate
CID 58792336
ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 58792342
ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
CID 58792343

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 102519158) is ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is CCOC(=O)/C=C(/OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is OVCGKWPULWXCQB-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-4-16-8(13)5-7(6(2)3)17-18(14,15)9(10,11)12/h5-6H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
ethyl (E)-4-methyl-3-(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 (E)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 102519158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).