3-methylpyridine-2-sulfonic acid

C6H7NO3S — CID 2762782

IUPAC3-methylpyridine-2-sulfonic acid
SMILESCc1cccnc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S/c1-5-3-2-4-7-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
InChIKeyPQDKQNSTGLBIAT-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.64
Rot. Bonds1

About 3-methylpyridine-2-sulfonic acid

3-methylpyridine-2-sulfonic acid (PubChem CID 2762782) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-methylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name3-methylpyridine-2-sulfonic acid
PubChem CID2762782
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name3-methylpyridine-2-sulfonic acid
SMILESCc1cccnc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S/c1-5-3-2-4-7-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
InChIKeyPQDKQNSTGLBIAT-UHFFFAOYSA-N
XLogP0.64
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.64
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-(5-methylfuran-2-yl)pyridine-2-sulfonic acid
CID 175180174
1-methyl-1-[(3-methyl-2-pyridinyl)sulfonyl]urea
CID 70364592
3-formylpyridine-2-sulfonic acid
CID 87563681
pyridine-2,3-disulfonic acid;1H-pyrrole
CID 174820814
bis(2,3-dimethylpyridine);ethane
CID 159594018
sulfuric acid;bis(1,2-xylene)
CID 174805286
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170
3-hydroxy-N,N-dimethylpyridine-2-sulfonamide
CID 91149875
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
8-hydroxy-6-methylquinoline-5-sulfonic acid
CID 21435774

Frequently Asked Questions

What is the IUPAC name of 3-methylpyridine-2-sulfonic acid?
The IUPAC name of 3-methylpyridine-2-sulfonic acid (CID 2762782) is 3-methylpyridine-2-sulfonic acid.
What is the SMILES notation for 3-methylpyridine-2-sulfonic acid?
The canonical SMILES for 3-methylpyridine-2-sulfonic acid is Cc1cccnc1S(=O)(=O)O.
What is the InChIKey of 3-methylpyridine-2-sulfonic acid?
The InChIKey is PQDKQNSTGLBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-5-3-2-4-7-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10).
What are the key properties of 3-methylpyridine-2-sulfonic acid?
3-methylpyridine-2-sulfonic acid has a molecular weight of 173.19 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyridine-2-sulfonic acid is sourced from PubChem (CID 2762782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).