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

• ChemBase ID: 235118
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(sc(c(c1)c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(sc1C)C(=O)O
• InChI: InChI=1S/C13H12O3S/c1-8-11(7-12(17-8)13(14)15)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)
• InChIKey: LVMYIOZBPWDMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357431
• PubChem SID: 164291028
• PubChem CID: 3865966

CALCULATED PROPERTIES

• Acid pKa: 3.365194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5583065
• LogD (pH = 7.4): 0.26767176
• Log P: 3.679125
• Molar Refractivity: 66.8598 cm^3
• Polarizability: 26.544306 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.676

Product Information

• Purity: 95%