5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid

• ChemBase ID: 122214
• Molecular Formular: C13H11ClO2S
• Molecular Mass: 266.74324
• Monoisotopic Mass: 266.01682827
• SMILES: s1c(c(cc1C(=O)O)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc(sc1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C13H11ClO2S/c1-2-8-7-11(13(15)16)17-12(8)9-3-5-10(14)6-4-9/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: LMPWZOKTUAGCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid
• Synonyms: 5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05861721
• PubChem SID: 162216567
• PubChem CID: 7018688

CALCULATED PROPERTIES

• Acid pKa: 3.3475726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6120582
• LogD (pH = 7.4): 1.3340949
• Log P: 4.749676
• Molar Refractivity: 69.5714 cm^3
• Polarizability: 27.740948 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.196

Product Information

• Purity: 95%