methyl 2-(trifluoromethylsulfonyl)acetate

C4H5F3O4S — CID 75481197

IUPACmethyl 2-(trifluoromethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-11-3(8)2-12(9,10)4(5,6)7/h2H2,1H3
InChIKeyCZFUPQHLLOKMST-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.09
Rot. Bonds2

About methyl 2-(trifluoromethylsulfonyl)acetate

methyl 2-(trifluoromethylsulfonyl)acetate (PubChem CID 75481197) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyl)acetate
PubChem CID75481197
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Namemethyl 2-(trifluoromethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-11-3(8)2-12(9,10)4(5,6)7/h2H2,1H3
InChIKeyCZFUPQHLLOKMST-UHFFFAOYSA-N
XLogP0.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(trifluoromethylsulfonyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylsulfonyl)acetate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyl)acetate (CID 75481197) is methyl 2-(trifluoromethylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyl)acetate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyl)acetate is COC(=O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyl)acetate?
The InChIKey is CZFUPQHLLOKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c1-11-3(8)2-12(9,10)4(5,6)7/h2H2,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyl)acetate?
methyl 2-(trifluoromethylsulfonyl)acetate has a molecular weight of 206.14 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyl)acetate is sourced from PubChem (CID 75481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).