6-chloro-3-methylsulfonylpyridine-2-carboxylic acid

C7H6ClNO4S — CID 129069165

IUPAC6-chloro-3-methylsulfonylpyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C7H6ClNO4S/c1-14(12,13)4-2-3-5(8)9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyUVDGDOCGDAQEHC-UHFFFAOYSA-N
MW235.65 g/mol
LogP0.84
Rot. Bonds2

About 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid

6-chloro-3-methylsulfonylpyridine-2-carboxylic acid (PubChem CID 129069165) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-methylsulfonylpyridine-2-carboxylic acid
PubChem CID129069165
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name6-chloro-3-methylsulfonylpyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C7H6ClNO4S/c1-14(12,13)4-2-3-5(8)9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyUVDGDOCGDAQEHC-UHFFFAOYSA-N
XLogP0.84
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid (CID 129069165) is 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid is CS(=O)(=O)c1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid?
The InChIKey is UVDGDOCGDAQEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c1-14(12,13)4-2-3-5(8)9-6(4)7(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid?
6-chloro-3-methylsulfonylpyridine-2-carboxylic acid has a molecular weight of 235.65 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 129069165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).