5-(2,4-dimethylphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 290393
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: O=C(c1ccc(c2ccc(C)cc2C)s1)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H12O2S/c1-8-3-4-10(9(2)7-8)11-5-6-12(16-11)13(14)15/h3-7H,1-2H3,(H,14,15)
• InChIKey: DPTMNNPYLZJREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dimethylphenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(2,4-Dimethylphenyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 1038729-21-3
• PubChem SID: 180675924
• PubChem CID: 28941888

CALCULATED PROPERTIES

• Acid pKa: 3.3494062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0786133
• LogD (pH = 7.4): 0.7993265
• Log P: 4.214484
• Molar Refractivity: 65.2068 cm^3
• Polarizability: 25.805092 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%