6-(thiophen-2-yl)hexanoic acid

• ChemBase ID: 272770
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: s1c(ccc1)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCc1cccs1
• InChI: InChI=1S/C10H14O2S/c11-10(12)7-3-1-2-5-9-6-4-8-13-9/h4,6,8H,1-3,5,7H2,(H,11,12)
• InChIKey: QGRMMRTWWJNTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)hexanoic acid
• IUPAC Traditional name: 6-(thiophen-2-yl)hexanoic acid
• Synonyms: 6-(thiophen-2-yl)hexanoic acid

Database IDs

• MDL Number: MFCD12172599
• PubChem SID: 164328680
• PubChem CID: 13597838

CALCULATED PROPERTIES

• Acid pKa: 5.2916155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.884755
• LogD (pH = 7.4): 1.2065607
• Log P: 3.3021502
• Molar Refractivity: 52.8135 cm^3
• Polarizability: 20.477627 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%