ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate

C9H13F3O6S — CID 135075211

IUPACethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC/C(=C/C(=O)OCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c1-3-16-6-7(5-8(13)17-4-2)18-19(14,15)9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyPHGPTYILIOTSFH-ALCCZGGFSA-N
MW306.26 g/mol
LogP1.34
Rot. Bonds7

About ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate

ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 135075211) has the molecular formula C9H13F3O6S and a molecular weight of 306.26 g/mol. Its IUPAC name is ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID135075211
Molecular FormulaC9H13F3O6S
Molecular Weight306.26 g/mol
Exact Mass306.04
IUPAC Nameethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC/C(=C/C(=O)OCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c1-3-16-6-7(5-8(13)17-4-2)18-19(14,15)9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyPHGPTYILIOTSFH-ALCCZGGFSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
4-(Trifluoromethylsulfonyloxy)-2,5-dihydrofuran-2-one
CID 11075265
ethyl (2E)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 11438464
ethyl (Z)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 102519157
(2Z)-3-(Trifluoromethylsulfonyloxy)-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 10860029
tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 102519154
ethyl (2Z)-2-[5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
CID 134932423
Methyl 3-(trifluoromethylsulfonyloxy)crotonate
CID 5706537
(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid
CID 22458341
ethyl (E)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 22995359
Ethyl 4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 53676863

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 135075211) is ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate is CCOC/C(=C/C(=O)OCC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is PHGPTYILIOTSFH-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13F3O6S/c1-3-16-6-7(5-8(13)17-4-2)18-19(14,15)9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-.
What are the key properties of ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 306.26 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 135075211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).