5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid

C13H16O5S — CID 82502263

IUPAC5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-2-19(17,18)11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyVBELJZDDYNOVPH-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.92
Rot. Bonds7

About 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid

5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid (PubChem CID 82502263) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
PubChem CID82502263
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-2-19(17,18)11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyVBELJZDDYNOVPH-UHFFFAOYSA-N
XLogP1.92
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-ethylsulfonylphenyl)-5-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

5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
CID 82165399
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
CID 158553917
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid (CID 82502263) is 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid is CCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid?
The InChIKey is VBELJZDDYNOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-2-19(17,18)11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid?
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82502263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).