3-(2-iodobenzamido)thiophene-2-carboxylic acid

• ChemBase ID: 259835
• Molecular Formular: C12H8INO3S
• Molecular Mass: 373.16629
• Monoisotopic Mass: 372.92696212
• SMILES: c1(c(NC(=O)c2c(I)cccc2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1NC(=O)c1ccccc1I
• InChI: InChI=1S/C12H8INO3S/c13-8-4-2-1-3-7(8)11(15)14-9-5-6-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
• InChIKey: WZAGCOMMUUUZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodobenzamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-iodobenzamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(2-iodobenzene)amido]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09049716
• PubChem SID: 164315745
• PubChem CID: 16777265

CALCULATED PROPERTIES

• Acid pKa: 3.5567303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2775106
• LogD (pH = 7.4): 0.8556432
• Log P: 4.2145395
• Molar Refractivity: 79.1001 cm^3
• Polarizability: 29.296677 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%