4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid

C9H9BrFNO4S — CID 170702478

IUPAC4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccc(F)c(Br)n1
InChIInChI=1S/C9H9BrFNO4S/c10-9-6(11)3-4-7(12-9)17(15,16)5-1-2-8(13)14/h3-4H,1-2,5H2,(H,13,14)
InChIKeyKBVATDIJGQXYCZ-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.62
Rot. Bonds5

About 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid

4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid (PubChem CID 170702478) has the molecular formula C9H9BrFNO4S and a molecular weight of 326.14 g/mol. Its IUPAC name is 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid
PubChem CID170702478
Molecular FormulaC9H9BrFNO4S
Molecular Weight326.14 g/mol
Exact Mass324.94
IUPAC Name4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccc(F)c(Br)n1
InChIInChI=1S/C9H9BrFNO4S/c10-9-6(11)3-4-7(12-9)17(15,16)5-1-2-8(13)14/h3-4H,1-2,5H2,(H,13,14)
InChIKeyKBVATDIJGQXYCZ-UHFFFAOYSA-N
XLogP1.62
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid?
The IUPAC name of 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid (CID 170702478) is 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid.
What is the SMILES notation for 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid?
The canonical SMILES for 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid is O=C(O)CCCS(=O)(=O)c1ccc(F)c(Br)n1.
What is the InChIKey of 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid?
The InChIKey is KBVATDIJGQXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO4S/c10-9-6(11)3-4-7(12-9)17(15,16)5-1-2-8(13)14/h3-4H,1-2,5H2,(H,13,14).
What are the key properties of 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid?
4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid has a molecular weight of 326.14 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid is sourced from PubChem (CID 170702478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).