4-[2-(thiophen-2-ylsulfanyl)acetamido]benzoic acid

• ChemBase ID: 276384
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: c1(sccc1)SCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1cccs1
• InChI: InChI=1S/C13H11NO3S2/c15-11(8-19-12-2-1-7-18-12)14-10-5-3-9(4-6-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: UJEKCJKPAJYFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-ylsulfanyl)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(thiophen-2-ylsulfanyl)acetamido]benzoic acid
• Synonyms: 4-[2-(thiophen-2-ylsulfanyl)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD03606441
• PubChem SID: 164332294
• PubChem CID: 21230720

CALCULATED PROPERTIES

• Acid pKa: 4.158856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4487362
• LogD (pH = 7.4): -0.25458995
• Log P: 2.806435
• Molar Refractivity: 76.8483 cm^3
• Polarizability: 28.887674 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%