5-(4-methoxyphenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 18034
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C13H12O3S/c1-8-7-11(13(14)15)17-12(8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)
• InChIKey: CDDPJEWSVUJHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(4-Methoxy-phenyl)-4-methyl-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803449
• PubChem SID: 160981341
• PubChem CID: 6489059

CALCULATED PROPERTIES

• Log P: 3.5433917
• Molar Refractivity: 66.6288 cm^3
• Polarizability: 26.54702 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3491158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.407244
• LogD (pH = 7.4): 0.12816665

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false