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

• ChemBase ID: 122187
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C13H12O2S/c1-8-3-5-10(6-4-8)12-9(2)7-11(16-12)13(14)15/h3-7H,1-2H3,(H,14,15)
• InChIKey: HULPUUKNFULTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971174
• PubChem SID: 162216540
• PubChem CID: 7017878

CALCULATED PROPERTIES

• Acid pKa: 3.3486612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0779035
• LogD (pH = 7.4): 0.7991542
• Log P: 4.214484
• Molar Refractivity: 65.2068 cm^3
• Polarizability: 25.797081 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.445

Product Information

• Purity: 95%