4-[2-oxo-2-(thiophen-2-yl)ethoxy]benzoic acid

• ChemBase ID: 117686
• Molecular Formular: C13H10O4S
• Molecular Mass: 262.2811
• Monoisotopic Mass: 262.0299798
• SMILES: c1(C(=O)COc2ccc(C(=O)O)cc2)sccc1
• Canonical SMILES: O=C(c1cccs1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10O4S/c14-11(12-2-1-7-18-12)8-17-10-5-3-9(4-6-10)13(15)16/h1-7H,8H2,(H,15,16)
• InChIKey: LUDSYNNMTPXJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-2-(thiophen-2-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-oxo-2-(thiophen-2-yl)ethoxy]benzoic acid
• Synonyms: 4-[2-oxo-2-(2-thienyl)ethoxy]benzoic acid

Database IDs

• MDL Number: MFCD16653275
• PubChem SID: 162102553
• PubChem CID: 45496677

CALCULATED PROPERTIES

• Acid pKa: 4.3515344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4417902
• LogD (pH = 7.4): -0.30662096
• Log P: 2.618261
• Molar Refractivity: 66.569 cm^3
• Polarizability: 25.389284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.062

Product Information

• Purity: 95+%