4,7-dioxo-7-(thiophen-2-yl)heptanoic acid

• ChemBase ID: 24186
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: c1(C(=O)CCC(=O)CCC(=O)O)cccs1
• Canonical SMILES: O=C(CCC(=O)O)CCC(=O)c1cccs1
• InChI: InChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: YVUGOXHLJJWQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dioxo-7-(thiophen-2-yl)heptanoic acid
• IUPAC Traditional name: 4,7-dioxo-7-(thiophen-2-yl)heptanoic acid
• Synonyms: 4,7-dioxo-7-(2-thienyl)heptanoic acid; 4,7-Dioxo-7-thiophen-2-yl-heptanoic acid; 4,7-dioxo-7-thien-2-ylheptanoic acid

Database IDs

• CAS Number: 24090-18-4
• MDL Number: MFCD02257797
• PubChem SID: 160987493
• PubChem CID: 2915935

CALCULATED PROPERTIES

• Acid pKa: 4.1617594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.068184264
• LogD (pH = 7.4): -1.6359836
• Log P: 1.4231257
• Molar Refractivity: 58.6884 cm^3
• Polarizability: 22.637281 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%