5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid

C15H20O6S — CID 90076006

IUPAC5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid
SMILESCCCCc1ccc(CC(=O)C(CC(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C15H20O6S/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)14(10-15(17)18)22(19,20)21/h5-8,14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyJUIVUXFVAXIWFX-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.87
Rot. Bonds9

About 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid

5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid (PubChem CID 90076006) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid.

Molecular Properties

Compound Name5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid
PubChem CID90076006
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid
SMILESCCCCc1ccc(CC(=O)C(CC(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C15H20O6S/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)14(10-15(17)18)22(19,20)21/h5-8,14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyJUIVUXFVAXIWFX-UHFFFAOYSA-N
XLogP1.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic 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-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
3-(4-butylanilino)pentanoic acid
CID 70616353
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
4-butylphenol;propanoic acid
CID 70308169
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174919472
2-(4-butylphenyl)-N-(4-hydroxybutyl)acetamide
CID 106843310
methyl 2-(4-butylphenyl)acetate
CID 10442975
butylbenzene;carbonic acid
CID 158278492
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid?
The IUPAC name of 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid (CID 90076006) is 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid.
What is the SMILES notation for 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid?
The canonical SMILES for 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid is CCCCc1ccc(CC(=O)C(CC(=O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid?
The InChIKey is JUIVUXFVAXIWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)14(10-15(17)18)22(19,20)21/h5-8,14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid?
5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-4-oxo-3-sulfopentanoic acid is sourced from PubChem (CID 90076006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).