ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate

C12H11F3O5S — CID 142720832

IUPACethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H11F3O5S/c1-3-19-11(16)10-6-4-9(5-7-10)8(2)20-21(17,18)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyFCGKJXCSAJKPOZ-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate

ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate (PubChem CID 142720832) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
PubChem CID142720832
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Nameethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H11F3O5S/c1-3-19-11(16)10-6-4-9(5-7-10)8(2)20-21(17,18)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyFCGKJXCSAJKPOZ-UHFFFAOYSA-N
XLogP2.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The IUPAC name of ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate (CID 142720832) is ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The InChIKey is FCGKJXCSAJKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-3-19-11(16)10-6-4-9(5-7-10)8(2)20-21(17,18)12(13,14)15/h4-7H,2-3H2,1H3.
What are the key properties of ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate has a molecular weight of 324.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate is sourced from PubChem (CID 142720832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).