6-bromo-2-methylpyridine-3-sulfonic acid

C6H6BrNO3S — CID 159818878

IUPAC6-bromo-2-methylpyridine-3-sulfonic acid
SMILESCc1nc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c1-4-5(12(9,10)11)2-3-6(7)8-4/h2-3H,1H3,(H,9,10,11)
InChIKeyNLYYUADGFSPGAN-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.40
Rot. Bonds1

About 6-bromo-2-methylpyridine-3-sulfonic acid

6-bromo-2-methylpyridine-3-sulfonic acid (PubChem CID 159818878) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is 6-bromo-2-methylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-bromo-2-methylpyridine-3-sulfonic acid
PubChem CID159818878
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name6-bromo-2-methylpyridine-3-sulfonic acid
SMILESCc1nc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c1-4-5(12(9,10)11)2-3-6(7)8-4/h2-3H,1H3,(H,9,10,11)
InChIKeyNLYYUADGFSPGAN-UHFFFAOYSA-N
XLogP1.40
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.40
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 6-bromo-2-methylpyridine-3-sulfonic acid?
The IUPAC name of 6-bromo-2-methylpyridine-3-sulfonic acid (CID 159818878) is 6-bromo-2-methylpyridine-3-sulfonic acid.
What is the SMILES notation for 6-bromo-2-methylpyridine-3-sulfonic acid?
The canonical SMILES for 6-bromo-2-methylpyridine-3-sulfonic acid is Cc1nc(Br)ccc1S(=O)(=O)O.
What is the InChIKey of 6-bromo-2-methylpyridine-3-sulfonic acid?
The InChIKey is NLYYUADGFSPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c1-4-5(12(9,10)11)2-3-6(7)8-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 6-bromo-2-methylpyridine-3-sulfonic acid?
6-bromo-2-methylpyridine-3-sulfonic acid has a molecular weight of 252.09 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylpyridine-3-sulfonic acid is sourced from PubChem (CID 159818878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).