methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate

C12H13F3O6S — CID 58822887

IUPACmethyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OC
InChIInChI=1S/C12H13F3O6S/c1-19-10(11(16)20-2)7-8-4-3-5-9(6-8)21-22(17,18)12(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyZCORAPCZQOEFIT-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 58822887) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID58822887
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Namemethyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OC
InChIInChI=1S/C12H13F3O6S/c1-19-10(11(16)20-2)7-8-4-3-5-9(6-8)21-22(17,18)12(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyZCORAPCZQOEFIT-UHFFFAOYSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[5-iodo-2-[[(trifluoromethyl)sulfonyl]oxy]phenyl]propanoate
CID 129843632
Methyl 2-{4-[(trifluoromethyl)sulfonyloxy]phenyl}acetate
CID 10542066
Methyl 4-[5-iodo-2-[[(trifluoromethyl)sulfonyl]oxy]phenyl]butanoate
CID 129843543
Methyl 3-(trifluoromethylsulfonyloxy)phenylacetate
CID 10804000
Methyl 2-{3-(trifluoromethanesulfonyloxy)phenyl}propanoate
CID 11151089
ethyl(2S)-2-ethoxy-3-(4-{[(trifluoromethyl)sulfonyl]oxy}phenyl)propanoate
CID 11696369
Methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
Ethyl m-(trifluoromethanesulfonyloxy)phenylacetate
CID 14986694
ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate
CID 18598457
Ethyl 4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate
CID 20276945
[3-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate
CID 20823782
Methyl 3-[4-[(trifluoromethylsulfonyl)oxy]phenyl]propanoate
CID 22565210

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 58822887) is methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OC.
What is the InChIKey of methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is ZCORAPCZQOEFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-19-10(11(16)20-2)7-8-4-3-5-9(6-8)21-22(17,18)12(13,14)15/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 342.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 58822887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).