6-chloro-5-methylpyridine-3-sulfonic acid

C6H6ClNO3S — CID 87212324

IUPAC6-chloro-5-methylpyridine-3-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cnc1Cl
InChIInChI=1S/C6H6ClNO3S/c1-4-2-5(12(9,10)11)3-8-6(4)7/h2-3H,1H3,(H,9,10,11)
InChIKeyYDEJHWQQSMHBPH-UHFFFAOYSA-N
MW207.64 g/mol
LogP1.29
Rot. Bonds1

About 6-chloro-5-methylpyridine-3-sulfonic acid

6-chloro-5-methylpyridine-3-sulfonic acid (PubChem CID 87212324) has the molecular formula C6H6ClNO3S and a molecular weight of 207.64 g/mol. Its IUPAC name is 6-chloro-5-methylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-chloro-5-methylpyridine-3-sulfonic acid
PubChem CID87212324
Molecular FormulaC6H6ClNO3S
Molecular Weight207.64 g/mol
Exact Mass206.98
IUPAC Name6-chloro-5-methylpyridine-3-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cnc1Cl
InChIInChI=1S/C6H6ClNO3S/c1-4-2-5(12(9,10)11)3-8-6(4)7/h2-3H,1H3,(H,9,10,11)
InChIKeyYDEJHWQQSMHBPH-UHFFFAOYSA-N
XLogP1.29
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.64
LogP ≤ 51.29
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'}

Analyze 6-chloro-5-methylpyridine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Pyridinesulfonic acid
CID 69468
6-Chloro-N,N-diethylpyridine-3-sulfonamide
CID 2433226
6-chloro-N-methylpyridine-3-sulfonamide
CID 902063
6-Chloropyridine-3-sulfonamide
CID 1201512
2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1)
CID 10990220
5,6-dichloro-N,N-diisobutyl-3-pyridinesulfonamide
CID 826892
5,6-dichloro-N,N-diethyl-3-pyridinesulfonamide
CID 826913
N-benzyl-6-chloro-N-methyl-3-pyridinesulfonamide
CID 830476
2-Chloro-5-pyridinesulfonyl chloride
CID 2792792
2-Chloropyridine-3-sulfonyl chloride
CID 10219968
2-Chloro-pyridine-3-sulfonic acid amide
CID 12234445
6-chloro-N,N-dimethylpyridine-3-sulfonamide
CID 4729855

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methylpyridine-3-sulfonic acid?
The IUPAC name of 6-chloro-5-methylpyridine-3-sulfonic acid (CID 87212324) is 6-chloro-5-methylpyridine-3-sulfonic acid.
What is the SMILES notation for 6-chloro-5-methylpyridine-3-sulfonic acid?
The canonical SMILES for 6-chloro-5-methylpyridine-3-sulfonic acid is Cc1cc(S(=O)(=O)O)cnc1Cl.
What is the InChIKey of 6-chloro-5-methylpyridine-3-sulfonic acid?
The InChIKey is YDEJHWQQSMHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S/c1-4-2-5(12(9,10)11)3-8-6(4)7/h2-3H,1H3,(H,9,10,11).
What are the key properties of 6-chloro-5-methylpyridine-3-sulfonic acid?
6-chloro-5-methylpyridine-3-sulfonic acid has a molecular weight of 207.64 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methylpyridine-3-sulfonic acid is sourced from PubChem (CID 87212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).