methyl 2-(trifluoromethylsulfonyloxy)acetate

C4H5F3O5S — CID 11229773

IUPACmethyl 2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c1-11-3(8)2-12-13(9,10)4(5,6)7/h2H2,1H3
InChIKeyPPYPHCLFWPCGAU-UHFFFAOYSA-N
MW222.14 g/mol
LogP0.03
Rot. Bonds3

About methyl 2-(trifluoromethylsulfonyloxy)acetate

methyl 2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 11229773) has the molecular formula C4H5F3O5S and a molecular weight of 222.14 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)acetate
PubChem CID11229773
Molecular FormulaC4H5F3O5S
Molecular Weight222.14 g/mol
Exact Mass221.98
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c1-11-3(8)2-12-13(9,10)4(5,6)7/h2H2,1H3
InChIKeyPPYPHCLFWPCGAU-UHFFFAOYSA-N
XLogP0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 50.03
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-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)acetate (CID 11229773) is methyl 2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)acetate is COC(=O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is PPYPHCLFWPCGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O5S/c1-11-3(8)2-12-13(9,10)4(5,6)7/h2H2,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)acetate?
methyl 2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 222.14 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 11229773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).