5-ethylsulfonylpyridine-3-carboxylic acid

C8H9NO4S — CID 4738597

IUPAC5-ethylsulfonylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cncc(C(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)7-3-6(8(10)11)4-9-5-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyIRHRAVLNCKGEOI-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.57
Rot. Bonds3

About 5-ethylsulfonylpyridine-3-carboxylic acid

5-ethylsulfonylpyridine-3-carboxylic acid (PubChem CID 4738597) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 5-ethylsulfonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonylpyridine-3-carboxylic acid
PubChem CID4738597
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name5-ethylsulfonylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cncc(C(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)7-3-6(8(10)11)4-9-5-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyIRHRAVLNCKGEOI-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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Related Compounds

5-Methylnicotinic acid
CID 256208
2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Methylthio)nicotinic acid
CID 262400
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-[2-(Phenylsulfonyl)ethylthio]nicotinic acid
CID 2821350

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonylpyridine-3-carboxylic acid?
The IUPAC name of 5-ethylsulfonylpyridine-3-carboxylic acid (CID 4738597) is 5-ethylsulfonylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonylpyridine-3-carboxylic acid?
The canonical SMILES for 5-ethylsulfonylpyridine-3-carboxylic acid is CCS(=O)(=O)c1cncc(C(=O)O)c1.
What is the InChIKey of 5-ethylsulfonylpyridine-3-carboxylic acid?
The InChIKey is IRHRAVLNCKGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-2-14(12,13)7-3-6(8(10)11)4-9-5-7/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 5-ethylsulfonylpyridine-3-carboxylic acid?
5-ethylsulfonylpyridine-3-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 5-ethylsulfonylpyridine-3-carboxylic acid is sourced from PubChem (CID 4738597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).