3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid

C12H14O5S — CID 13382425

IUPAC3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S/c1-8-3-5-10(6-4-8)18(16,17)11(9(2)13)7-12(14)15/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyJKVKIMTXDJYSQD-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.20
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid

3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid (PubChem CID 13382425) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
PubChem CID13382425
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S/c1-8-3-5-10(6-4-8)18(16,17)11(9(2)13)7-12(14)15/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyJKVKIMTXDJYSQD-UHFFFAOYSA-N
XLogP1.20
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylphenyl)sulfonyl-4-oxopentanoic 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

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
CID 41137585
2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
CID 67937184
2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
CID 67722902
3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 14913003

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid (CID 13382425) is 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid is CC(=O)C(CC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid?
The InChIKey is JKVKIMTXDJYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-8-3-5-10(6-4-8)18(16,17)11(9(2)13)7-12(14)15/h3-6,11H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid?
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid is sourced from PubChem (CID 13382425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).