ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate

C7H9F3O5S — CID 58982117

IUPACethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)C=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O5S/c1-3-14-6(11)4-5(2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3
InChIKeyUZGNUZUZYRKGHA-UHFFFAOYSA-N
MW262.20 g/mol
LogP1.32
Rot. Bonds4

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

ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 58982117) has the molecular formula C7H9F3O5S and a molecular weight of 262.20 g/mol. Its IUPAC name is ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID58982117
Molecular FormulaC7H9F3O5S
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Nameethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)C=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O5S/c1-3-14-6(11)4-5(2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3
InChIKeyUZGNUZUZYRKGHA-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.32
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
4-(Trifluoromethylsulfonyloxy)-2,5-dihydrofuran-2-one
CID 11075265
4-(Trifluoromethylsulfonyloxy)-6-methyl-2H-pyran-2-one
CID 88119555
ethyl (E)-2-methyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 11108601
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
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
Methyl 3-(trifluoromethylsulfonyloxy)crotonate
CID 5706537
(Z)-2-Methyl-3-(trifluoromethylsulfonyloxy)-2-butenoic acid ethyl ester
CID 10850037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 58982117) is ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate is CCOC(=O)C=C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is UZGNUZUZYRKGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O5S/c1-3-14-6(11)4-5(2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 262.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 58982117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).