ethyl 2-(trifluoromethylsulfonyl)acetate

C5H7F3O4S — CID 11096127

IUPACethyl 2-(trifluoromethylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-12-4(9)3-13(10,11)5(6,7)8/h2-3H2,1H3
InChIKeyNPWXSAOSIKSMBQ-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.48
Rot. Bonds3

About ethyl 2-(trifluoromethylsulfonyl)acetate

ethyl 2-(trifluoromethylsulfonyl)acetate (PubChem CID 11096127) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyl)acetate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyl)acetate
PubChem CID11096127
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Nameethyl 2-(trifluoromethylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-12-4(9)3-13(10,11)5(6,7)8/h2-3H2,1H3
InChIKeyNPWXSAOSIKSMBQ-UHFFFAOYSA-N
XLogP0.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethylsulfonyl)acetate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyl)acetate (CID 11096127) is ethyl 2-(trifluoromethylsulfonyl)acetate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyl)acetate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyl)acetate is CCOC(=O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyl)acetate?
The InChIKey is NPWXSAOSIKSMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-2-12-4(9)3-13(10,11)5(6,7)8/h2-3H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyl)acetate?
ethyl 2-(trifluoromethylsulfonyl)acetate has a molecular weight of 220.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyl)acetate is sourced from PubChem (CID 11096127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).