3-ethylsulfonylpyridine-2-carboxylic acid

C8H9NO4S — CID 90258476

IUPAC3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)6-4-3-5-9-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyOZFYEDXYDBRDRC-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.57
Rot. Bonds3

About 3-ethylsulfonylpyridine-2-carboxylic acid

3-ethylsulfonylpyridine-2-carboxylic acid (PubChem CID 90258476) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-ethylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfonylpyridine-2-carboxylic acid
PubChem CID90258476
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)6-4-3-5-9-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyOZFYEDXYDBRDRC-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 3-ethylsulfonylpyridine-2-carboxylic acid (CID 90258476) is 3-ethylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-ethylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 3-ethylsulfonylpyridine-2-carboxylic acid is CCS(=O)(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-ethylsulfonylpyridine-2-carboxylic acid?
The InChIKey is OZFYEDXYDBRDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-2-14(12,13)6-4-3-5-9-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 3-ethylsulfonylpyridine-2-carboxylic acid?
3-ethylsulfonylpyridine-2-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 90258476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).