2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid

C7H11F2NO4S — CID 59634268

IUPAC2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H11F2NO4S/c1-6(2,5(11)12)15(13,14)10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12)
InChIKeyXNFZOXNZZHEVBI-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.13
Rot. Bonds3

About 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid

2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid (PubChem CID 59634268) has the molecular formula C7H11F2NO4S and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid
PubChem CID59634268
Molecular FormulaC7H11F2NO4S
Molecular Weight243.23 g/mol
Exact Mass243.04
IUPAC Name2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H11F2NO4S/c1-6(2,5(11)12)15(13,14)10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12)
InChIKeyXNFZOXNZZHEVBI-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium
CID 143803298
3-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60891739
2-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61455049
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61606015
3-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61606152
3-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]propanoic acid
CID 65533263
2-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]propanoic acid
CID 65534626
1-(4,4,4-Trifluorobutylsulfonyl)azetidine-3-carboxylic acid
CID 83068769
3-[2,2-Difluoroethyl(methyl)sulfamoyl]propanoic acid
CID 116314358
2-[2,2-Difluoroethyl(methyl)sulfamoyl]propanoic acid
CID 116314399
1-(1,1,1-Trifluoropropan-2-ylsulfonyl)azetidine-3-carboxylic acid
CID 137920005
2-(3,3-Difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid
CID 143803299

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid (CID 59634268) is 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid?
The InChIKey is XNFZOXNZZHEVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4S/c1-6(2,5(11)12)15(13,14)10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid?
2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid has a molecular weight of 243.23 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 59634268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).