2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid

C12H12F3NO4S — CID 116681738

IUPAC2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C12H12F3NO4S/c1-6(12(17)18)7-4-16(5-7)21(19,20)11-9(14)2-8(13)3-10(11)15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyHBBAXGGQWNJNQJ-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.45
Rot. Bonds4

About 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681738) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681738
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C12H12F3NO4S/c1-6(12(17)18)7-4-16(5-7)21(19,20)11-9(14)2-8(13)3-10(11)15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyHBBAXGGQWNJNQJ-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681791
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
CID 138006425
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
CID 166295750
3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 80668908

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681738) is 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)C1.
What is the InChIKey of 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is HBBAXGGQWNJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-6(12(17)18)7-4-16(5-7)21(19,20)11-9(14)2-8(13)3-10(11)15/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).