3-(5-formylthiophen-2-yl)benzoic acid

• ChemBase ID: 90738
• Molecular Formular: C12H8O3S
• Molecular Mass: 232.25512
• Monoisotopic Mass: 232.01941512
• SMILES: OC(=O)c1cc(ccc1)c1ccc(s1)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H8O3S/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H,(H,14,15)
• InChIKey: VIKAAKFSYUCLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylthiophen-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-formylthiophen-2-yl)benzoic acid
• Synonyms: 5-(3-Carboxyphenyl)thiophene-2-carboxaldehyde; 3-(5-Formylthien-2-yl)benzoic acid

Database IDs

• CAS Number: 606970-74-5
• PubChem SID: 162077478
• PubChem CID: 4674814

CALCULATED PROPERTIES

• Acid pKa: 3.97302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3647424
• LogD (pH = 7.4): -0.27419612
• Log P: 2.9001439
• Molar Refractivity: 61.7084 cm^3
• Polarizability: 24.166794 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon