3-methylsulfonyl-2-pyridin-4-ylpropanoic acid

C9H11NO4S — CID 117246574

IUPAC3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
SMILESCS(=O)(=O)CC(C(=O)O)c1ccncc1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)
InChIKeyJVJMDAQPAHTFFT-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.29
Rot. Bonds4

About 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid

3-methylsulfonyl-2-pyridin-4-ylpropanoic acid (PubChem CID 117246574) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
PubChem CID117246574
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
SMILESCS(=O)(=O)CC(C(=O)O)c1ccncc1
InChIInChI=1S/C9H11NO4S/c1-15(13,14)6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)
InChIKeyJVJMDAQPAHTFFT-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
CID 117246613
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
5-(ethylamino)-5-oxo-2-pyridin-4-ylpentanoic acid
CID 112515614
4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
CID 112515602
(2S)-2-(4-aminophenyl)-3-pyridin-4-ylpropanoic acid
CID 39346452
3-(4-chlorophenyl)-2-pyridin-4-ylpropanoic acid
CID 113428295
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
5,5-dimethyl-3-pyridin-4-ylhexan-2-one
CID 102483354
2-pyridin-4-ylbutanamide
CID 67405148
pyrene;2-pyridin-4-ylhexanoic acid
CID 175281888

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid?
The IUPAC name of 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid (CID 117246574) is 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid?
The canonical SMILES for 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid is CS(=O)(=O)CC(C(=O)O)c1ccncc1.
What is the InChIKey of 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid?
The InChIKey is JVJMDAQPAHTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-15(13,14)6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12).
What are the key properties of 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid?
3-methylsulfonyl-2-pyridin-4-ylpropanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 117246574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).