2-(2-pyridin-4-ylethylsulfonyl)acetic acid

C9H11NO4S — CID 60891673

IUPAC2-(2-pyridin-4-ylethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C9H11NO4S/c11-9(12)7-15(13,14)6-3-8-1-4-10-5-2-8/h1-2,4-5H,3,6-7H2,(H,11,12)
InChIKeyOFJFGQZNLINUPN-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.12
Rot. Bonds5

About 2-(2-pyridin-4-ylethylsulfonyl)acetic acid

2-(2-pyridin-4-ylethylsulfonyl)acetic acid (PubChem CID 60891673) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethylsulfonyl)acetic acid
PubChem CID60891673
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-(2-pyridin-4-ylethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C9H11NO4S/c11-9(12)7-15(13,14)6-3-8-1-4-10-5-2-8/h1-2,4-5H,3,6-7H2,(H,11,12)
InChIKeyOFJFGQZNLINUPN-UHFFFAOYSA-N
XLogP0.12
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-pyridin-4-ylethylsulfonyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethylsulfonylethyl)pyridine
CID 59155282
hydroxy-oxo-(2-pyridin-4-ylethyl)-sulfanylidene-λ6-sulfane
CID 22944914
2-[ethyl(2-pyridin-4-ylethylsulfonyl)amino]acetic acid
CID 54900131
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid
CID 60891514
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 79806634
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
6-pyridin-4-ylhexanoic acid
CID 12904562
1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
CID 158930163
4-[2-(4-ethylphenyl)sulfonylethyl]pyridine;hydrochloride
CID 3050820

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethylsulfonyl)acetic acid?
The IUPAC name of 2-(2-pyridin-4-ylethylsulfonyl)acetic acid (CID 60891673) is 2-(2-pyridin-4-ylethylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2-pyridin-4-ylethylsulfonyl)acetic acid?
The canonical SMILES for 2-(2-pyridin-4-ylethylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)CCc1ccncc1.
What is the InChIKey of 2-(2-pyridin-4-ylethylsulfonyl)acetic acid?
The InChIKey is OFJFGQZNLINUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-9(12)7-15(13,14)6-3-8-1-4-10-5-2-8/h1-2,4-5H,3,6-7H2,(H,11,12).
What are the key properties of 2-(2-pyridin-4-ylethylsulfonyl)acetic acid?
2-(2-pyridin-4-ylethylsulfonyl)acetic acid has a molecular weight of 229.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethylsulfonyl)acetic acid is sourced from PubChem (CID 60891673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).