2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid

C12H13ClFNO4S — CID 116681791

IUPAC2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C12H13ClFNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)10-4-2-3-9(13)11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyBOEINDMBIUNNTE-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.82
Rot. Bonds4

About 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681791) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681791
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C12H13ClFNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)10-4-2-3-9(13)11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyBOEINDMBIUNNTE-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43361281
1-(3-chloro-2-fluorophenyl)sulfonyl-5-methylpiperidin-3-amine
CID 79994182
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681738
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
2-[4-(3-chloro-2-fluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66434008
(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681791) is 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is BOEINDMBIUNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)10-4-2-3-9(13)11(10)14/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).