4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 122193
• Molecular Formular: C14H14O2S
• Molecular Mass: 246.32476
• Monoisotopic Mass: 246.07145069
• SMILES: s1c(c(cc1C(=O)O)CC)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(sc1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C14H14O2S/c1-3-10-8-12(14(15)16)17-13(10)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)
• InChIKey: KUUFNHKWKCKRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
• Synonyms: 4-ethyl-5-(p-tolyl)thiophene-2-carboxylic acid; 4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05861654
• PubChem SID: 162216546
• PubChem CID: 7018632

CALCULATED PROPERTIES

• Acid pKa: 3.3482308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.522062
• LogD (pH = 7.4): 1.2436235
• Log P: 4.659053
• Molar Refractivity: 69.8078 cm^3
• Polarizability: 27.640951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.974

Product Information

• Purity: 95%