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

C7H5BrFNO4S — CID 170702486

IUPAC2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(F)c(Br)n1
InChIInChI=1S/C7H5BrFNO4S/c8-7-4(9)1-2-5(10-7)15(13,14)3-6(11)12/h1-2H,3H2,(H,11,12)
InChIKeyKCGLGCITSJNPND-UHFFFAOYSA-N
MW298.09 g/mol
LogP0.84
Rot. Bonds3

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

2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid (PubChem CID 170702486) has the molecular formula C7H5BrFNO4S and a molecular weight of 298.09 g/mol. Its IUPAC name is 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid
PubChem CID170702486
Molecular FormulaC7H5BrFNO4S
Molecular Weight298.09 g/mol
Exact Mass296.91
IUPAC Name2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(F)c(Br)n1
InChIInChI=1S/C7H5BrFNO4S/c8-7-4(9)1-2-5(10-7)15(13,14)3-6(11)12/h1-2H,3H2,(H,11,12)
InChIKeyKCGLGCITSJNPND-UHFFFAOYSA-N
XLogP0.84
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid?
The IUPAC name of 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid (CID 170702486) is 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid.
What is the SMILES notation for 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid?
The canonical SMILES for 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid is O=C(O)CS(=O)(=O)c1ccc(F)c(Br)n1.
What is the InChIKey of 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid?
The InChIKey is KCGLGCITSJNPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO4S/c8-7-4(9)1-2-5(10-7)15(13,14)3-6(11)12/h1-2H,3H2,(H,11,12).
What are the key properties of 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid?
2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid has a molecular weight of 298.09 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid is sourced from PubChem (CID 170702486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).