2-bromo-5-methylpyridine-4-sulfonic acid

C6H6BrNO3S — CID 156768401

IUPAC2-bromo-5-methylpyridine-4-sulfonic acid
SMILESCc1cnc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c1-4-3-8-6(7)2-5(4)12(9,10)11/h2-3H,1H3,(H,9,10,11)
InChIKeyCCWKLNIRBZGQRT-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.40
Rot. Bonds1

About 2-bromo-5-methylpyridine-4-sulfonic acid

2-bromo-5-methylpyridine-4-sulfonic acid (PubChem CID 156768401) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine-4-sulfonic acid.

Molecular Properties

Compound Name2-bromo-5-methylpyridine-4-sulfonic acid
PubChem CID156768401
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name2-bromo-5-methylpyridine-4-sulfonic acid
SMILESCc1cnc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C6H6BrNO3S/c1-4-3-8-6(7)2-5(4)12(9,10)11/h2-3H,1H3,(H,9,10,11)
InChIKeyCCWKLNIRBZGQRT-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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Related Compounds

2,4-dibromo-5-methylpyridine
CID 12643719
N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide
CID 123868212
6-bromo-2-methylpyridine-3-sulfonic acid
CID 159818878
2-methylbenzenesulfonic acid
CID 6925
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066
2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
CID 91373266

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyridine-4-sulfonic acid?
The IUPAC name of 2-bromo-5-methylpyridine-4-sulfonic acid (CID 156768401) is 2-bromo-5-methylpyridine-4-sulfonic acid.
What is the SMILES notation for 2-bromo-5-methylpyridine-4-sulfonic acid?
The canonical SMILES for 2-bromo-5-methylpyridine-4-sulfonic acid is Cc1cnc(Br)cc1S(=O)(=O)O.
What is the InChIKey of 2-bromo-5-methylpyridine-4-sulfonic acid?
The InChIKey is CCWKLNIRBZGQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c1-4-3-8-6(7)2-5(4)12(9,10)11/h2-3H,1H3,(H,9,10,11).
What are the key properties of 2-bromo-5-methylpyridine-4-sulfonic acid?
2-bromo-5-methylpyridine-4-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 2-bromo-5-methylpyridine-4-sulfonic acid is sourced from PubChem (CID 156768401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).