methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate

C5H7F3O4S — CID 21250073

IUPACmethyl 2-(2,2,2-trifluoroethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-12-4(9)2-13(10,11)3-5(6,7)8/h2-3H2,1H3
InChIKeyFDGDRAZKKFUSBQ-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.14
Rot. Bonds3

About methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate

methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate (PubChem CID 21250073) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethylsulfonyl)acetate
PubChem CID21250073
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Namemethyl 2-(2,2,2-trifluoroethylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-12-4(9)2-13(10,11)3-5(6,7)8/h2-3H2,1H3
InChIKeyFDGDRAZKKFUSBQ-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate (CID 21250073) is methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate is COC(=O)CS(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate?
The InChIKey is FDGDRAZKKFUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-12-4(9)2-13(10,11)3-5(6,7)8/h2-3H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate?
methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate has a molecular weight of 220.17 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethylsulfonyl)acetate is sourced from PubChem (CID 21250073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).