2,6-dibromopyridine-3-sulfonic acid

C5H3Br2NO3S — CID 87775668

IUPAC2,6-dibromopyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)nc1Br
InChIInChI=1S/C5H3Br2NO3S/c6-4-2-1-3(5(7)8-4)12(9,10)11/h1-2H,(H,9,10,11)
InChIKeyCDMQTMPXXHTLFV-UHFFFAOYSA-N
MW316.96 g/mol
LogP1.85
Rot. Bonds1

About 2,6-dibromopyridine-3-sulfonic acid

2,6-dibromopyridine-3-sulfonic acid (PubChem CID 87775668) has the molecular formula C5H3Br2NO3S and a molecular weight of 316.96 g/mol. Its IUPAC name is 2,6-dibromopyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,6-dibromopyridine-3-sulfonic acid
PubChem CID87775668
Molecular FormulaC5H3Br2NO3S
Molecular Weight316.96 g/mol
Exact Mass314.82
IUPAC Name2,6-dibromopyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)nc1Br
InChIInChI=1S/C5H3Br2NO3S/c6-4-2-1-3(5(7)8-4)12(9,10)11/h1-2H,(H,9,10,11)
InChIKeyCDMQTMPXXHTLFV-UHFFFAOYSA-N
XLogP1.85
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromopyridine-3-sulfonic acid?
The IUPAC name of 2,6-dibromopyridine-3-sulfonic acid (CID 87775668) is 2,6-dibromopyridine-3-sulfonic acid.
What is the SMILES notation for 2,6-dibromopyridine-3-sulfonic acid?
The canonical SMILES for 2,6-dibromopyridine-3-sulfonic acid is O=S(=O)(O)c1ccc(Br)nc1Br.
What is the InChIKey of 2,6-dibromopyridine-3-sulfonic acid?
The InChIKey is CDMQTMPXXHTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Br2NO3S/c6-4-2-1-3(5(7)8-4)12(9,10)11/h1-2H,(H,9,10,11).
What are the key properties of 2,6-dibromopyridine-3-sulfonic acid?
2,6-dibromopyridine-3-sulfonic acid has a molecular weight of 316.96 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromopyridine-3-sulfonic acid is sourced from PubChem (CID 87775668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).