3-(methylsulfonylmethyl)pyridine-2-carboxylic acid

C8H9NO4S — CID 153267401

IUPAC3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1cccnc1C(=O)O
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-6-3-2-4-9-7(6)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyWWKXTDFPSDNUNO-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.32
Rot. Bonds3

About 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid

3-(methylsulfonylmethyl)pyridine-2-carboxylic acid (PubChem CID 153267401) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
PubChem CID153267401
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1cccnc1C(=O)O
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-6-3-2-4-9-7(6)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyWWKXTDFPSDNUNO-UHFFFAOYSA-N
XLogP0.32
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-(methylsulfonylmethyl)pyridin-2-amine
CID 117212620
3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyridine-2-carboxylic acid
CID 171238555
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600
acetic acid;2-(methylsulfonylmethyl)pyridine
CID 174445775
3-propylsulfonylpyridine-2-carboxylic acid
CID 129069140
3-(ethylsulfonylamino)pyridine-2-carboxylic acid
CID 104740614
3-(pyrazol-1-ylmethyl)pyridine-2-carboxylic acid
CID 63073383
3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098781
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068120

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid (CID 153267401) is 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid is CS(=O)(=O)Cc1cccnc1C(=O)O.
What is the InChIKey of 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid?
The InChIKey is WWKXTDFPSDNUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-14(12,13)5-6-3-2-4-9-7(6)8(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid?
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 153267401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).