2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid

C7H11F2NO4S — CID 116681780

IUPAC2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C7H11F2NO4S/c1-4(6(11)12)5-2-10(3-5)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyAQEOEAPDDKKLIV-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.19
Rot. Bonds4

About 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid

2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681780) has the molecular formula C7H11F2NO4S and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
PubChem CID116681780
Molecular FormulaC7H11F2NO4S
Molecular Weight243.23 g/mol
Exact Mass243.04
IUPAC Name2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C7H11F2NO4S/c1-4(6(11)12)5-2-10(3-5)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyAQEOEAPDDKKLIV-UHFFFAOYSA-N
XLogP0.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617430
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64618813
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
(3S,4S)-1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 105578872
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-[1-(2,2,2-Trifluoroethylsulfamoyl)azetidin-3-yl]propanoic acid
CID 114807128
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681731
2-[1-[(3,3-Difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
CID 146108642
(3S,4S)-4-(difluoromethyl)-1-methanesulfonylpyrrolidine-3-carboxylic acid, trans
CID 171326040

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid (CID 116681780) is 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The InChIKey is AQEOEAPDDKKLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4S/c1-4(6(11)12)5-2-10(3-5)15(13,14)7(8)9/h4-5,7H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid has a molecular weight of 243.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).