3-propylsulfonylpyridine-2-carboxylic acid

C9H11NO4S — CID 129069140

IUPAC3-propylsulfonylpyridine-2-carboxylic acid
SMILESCCCS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-2-6-15(13,14)7-4-3-5-10-8(7)9(11)12/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyQJGPBEQLCHEGDN-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.96
Rot. Bonds4

About 3-propylsulfonylpyridine-2-carboxylic acid

3-propylsulfonylpyridine-2-carboxylic acid (PubChem CID 129069140) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-propylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-propylsulfonylpyridine-2-carboxylic acid
PubChem CID129069140
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-propylsulfonylpyridine-2-carboxylic acid
SMILESCCCS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C9H11NO4S/c1-2-6-15(13,14)7-4-3-5-10-8(7)9(11)12/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyQJGPBEQLCHEGDN-UHFFFAOYSA-N
XLogP0.96
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid
CID 154048459
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
3-(ethylsulfonylamino)pyridine-2-carboxylic acid
CID 104740614
3-(propylsulfamoylamino)pyridine-2-carboxylic acid
CID 114807104
3-(propylsulfonylamino)pyrazine-2-carboxylic acid
CID 63260393
5-propylsulfonylquinolin-8-amine
CID 43449396
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid
CID 11219784
1-(2-propylsulfonylphenyl)butan-2-one
CID 63199177
pyridine-2,3-dicarboxylic acid
CID 1066
2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 3-propylsulfonylpyridine-2-carboxylic acid (CID 129069140) is 3-propylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-propylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 3-propylsulfonylpyridine-2-carboxylic acid is CCCS(=O)(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-propylsulfonylpyridine-2-carboxylic acid?
The InChIKey is QJGPBEQLCHEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-6-15(13,14)7-4-3-5-10-8(7)9(11)12/h3-5H,2,6H2,1H3,(H,11,12).
What are the key properties of 3-propylsulfonylpyridine-2-carboxylic acid?
3-propylsulfonylpyridine-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 129069140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).