5-bromopyridine-3-sulfonic acid

C5H4BrNO3S — CID 12684261

IUPAC5-bromopyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1cncc(Br)c1
InChIInChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)
InChIKeySMLXJWRGAHUNNM-UHFFFAOYSA-N
MW238.06 g/mol
LogP1.09
Rot. Bonds1

About 5-bromopyridine-3-sulfonic acid

5-bromopyridine-3-sulfonic acid (PubChem CID 12684261) has the molecular formula C5H4BrNO3S and a molecular weight of 238.06 g/mol. Its IUPAC name is 5-bromopyridine-3-sulfonic acid.

Molecular Properties

Compound Name5-bromopyridine-3-sulfonic acid
PubChem CID12684261
Molecular FormulaC5H4BrNO3S
Molecular Weight238.06 g/mol
Exact Mass236.91
IUPAC Name5-bromopyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1cncc(Br)c1
InChIInChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)
InChIKeySMLXJWRGAHUNNM-UHFFFAOYSA-N
XLogP1.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.06
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinesulfonic acid
CID 69468
2-Pyridinesulfonic acid
CID 94849
4-Pyridinesulfonic acid
CID 221127
Pyridine-3-sulfonyl chloride hydrochloride
CID 12571517
Sodium pyridine-3-sulphonate
CID 23677935
1-Methyl-3-sulphonatopyridinium
CID 89079
Pyridine-3-sulfonyl chloride
CID 3164136
5-Bromopyridine-3-sulfonamide
CID 12684258
5-Bromopyridine-3-sulfonyl chloride
CID 20324474
5-Bromo-2-chloropyridine-3-sulfonyl chloride
CID 45791413
5-Bromo-N-tert-butylpyridine-3-sulfonamide
CID 61794951
5-Methyl-3-pyridinesulfonic acid
CID 2762464

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-sulfonic acid?
The IUPAC name of 5-bromopyridine-3-sulfonic acid (CID 12684261) is 5-bromopyridine-3-sulfonic acid.
What is the SMILES notation for 5-bromopyridine-3-sulfonic acid?
The canonical SMILES for 5-bromopyridine-3-sulfonic acid is O=S(=O)(O)c1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-sulfonic acid?
The InChIKey is SMLXJWRGAHUNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10).
What are the key properties of 5-bromopyridine-3-sulfonic acid?
5-bromopyridine-3-sulfonic acid has a molecular weight of 238.06 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-sulfonic acid is sourced from PubChem (CID 12684261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).