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

C11H9F3O5S — CID 11066856

IUPACmethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H9F3O5S/c1-7(19-20(16,17)11(12,13)14)8-3-5-9(6-4-8)10(15)18-2/h3-6H,1H2,2H3
InChIKeyXPSFWZUXXVZTQB-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.31
Rot. Bonds4

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

methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate (PubChem CID 11066856) has the molecular formula C11H9F3O5S and a molecular weight of 310.25 g/mol. Its IUPAC name is methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
PubChem CID11066856
Molecular FormulaC11H9F3O5S
Molecular Weight310.25 g/mol
Exact Mass310.01
IUPAC Namemethyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H9F3O5S/c1-7(19-20(16,17)11(12,13)14)8-3-5-9(6-4-8)10(15)18-2/h3-6H,1H2,2H3
InChIKeyXPSFWZUXXVZTQB-UHFFFAOYSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.31
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'}

Analyze methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
CID 162411555
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
trifluoromethylsulfonyl benzoate
CID 11064956
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
CID 177474866
1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
CID 86061889
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The IUPAC name of methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate (CID 11066856) is methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
The InChIKey is XPSFWZUXXVZTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5S/c1-7(19-20(16,17)11(12,13)14)8-3-5-9(6-4-8)10(15)18-2/h3-6H,1H2,2H3.
What are the key properties of methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate?
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate has a molecular weight of 310.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate is sourced from PubChem (CID 11066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).