methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate

C6H9F2NO4S — CID 146442075

IUPACmethyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C6H9F2NO4S/c1-13-5(10)2-14(11,12)9-3-6(7,8)4-9/h2-4H2,1H3
InChIKeyDFRMALOQXCWZQO-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.56
Rot. Bonds3

About methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate

methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate (PubChem CID 146442075) has the molecular formula C6H9F2NO4S and a molecular weight of 229.20 g/mol. Its IUPAC name is methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate
PubChem CID146442075
Molecular FormulaC6H9F2NO4S
Molecular Weight229.20 g/mol
Exact Mass229.02
IUPAC Namemethyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C6H9F2NO4S/c1-13-5(10)2-14(11,12)9-3-6(7,8)4-9/h2-4H2,1H3
InChIKeyDFRMALOQXCWZQO-UHFFFAOYSA-N
XLogP-0.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate?
The IUPAC name of methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate (CID 146442075) is methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate is COC(=O)CS(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate?
The InChIKey is DFRMALOQXCWZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4S/c1-13-5(10)2-14(11,12)9-3-6(7,8)4-9/h2-4H2,1H3.
What are the key properties of methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate?
methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate has a molecular weight of 229.20 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate is sourced from PubChem (CID 146442075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).