5-(4-methylphenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283650
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(sc(cc1)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)16-8-11-6-7-12(17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: CABGQNXZLKJXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-methylphenoxymethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804715
• PubChem SID: 180669181
• PubChem CID: 19620525

CALCULATED PROPERTIES

• Acid pKa: 3.334362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6061751
• LogD (pH = 7.4): 0.33777976
• Log P: 3.7563727
• Molar Refractivity: 66.1052 cm^3
• Polarizability: 25.22354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%