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

C6H9F2NO4S — CID 64617430

IUPAC2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-4(3-9)1-5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyPHWSSCOLLBDAEH-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.05
Rot. Bonds4

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

2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 64617430) has the molecular formula C6H9F2NO4S and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID64617430
Molecular FormulaC6H9F2NO4S
Molecular Weight229.20 g/mol
Exact Mass229.02
IUPAC Name2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-4(3-9)1-5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyPHWSSCOLLBDAEH-UHFFFAOYSA-N
XLogP-0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.05
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
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64618813
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-[1-(2,2,2-Trifluoroethylsulfamoyl)azetidin-3-yl]acetic acid
CID 114806332
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681731
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681780
2-Methyl-4-[methyl(methylsulfonyl)amino]butanoic acid
CID 145290806
2-(1-Ethylsulfonylazetidin-3-yl)acetic acid
CID 64617015
2-(1-(Methylsulfonyl)azetidin-3-yl)acetic acid
CID 64618030
2-[1-(Methylsulfonylmethylsulfonyl)azetidin-3-yl]acetic acid
CID 82839170

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid (CID 64617430) is 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is PHWSSCOLLBDAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4S/c7-6(8)14(12,13)9-2-4(3-9)1-5(10)11/h4,6H,1-3H2,(H,10,11).
What are the key properties of 2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(difluoromethylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 229.20 g/mol, XLogP of -0.05, 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]acetic acid is sourced from PubChem (CID 64617430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).