5-(phenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 270790
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(sc(cc1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)COc1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
• InChIKey: UOHSLRHPLYEJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480467
• PubChem SID: 164326700
• PubChem CID: 50990513

CALCULATED PROPERTIES

• Acid pKa: 3.334362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0927536
• LogD (pH = 7.4): -0.17564161
• Log P: 3.2429514
• Molar Refractivity: 61.064 cm^3
• Polarizability: 23.465195 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%