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

C11H11F3O5S — CID 11151089

IUPACmethyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-7(10(15)18-2)8-4-3-5-9(6-8)19-20(16,17)11(12,13)14/h3-7H,1-2H3
InChIKeyZGMOQKZZPJSTIB-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.19
Rot. Bonds4

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

methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 11151089) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID11151089
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Namemethyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-7(10(15)18-2)8-4-3-5-9(6-8)19-20(16,17)11(12,13)14/h3-7H,1-2H3
InChIKeyZGMOQKZZPJSTIB-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 11151089) is methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)C(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is ZGMOQKZZPJSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-7(10(15)18-2)8-4-3-5-9(6-8)19-20(16,17)11(12,13)14/h3-7H,1-2H3.
What are the key properties of methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 312.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 11151089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).