5-iodothiophene-2-carboxylic acid

• ChemBase ID: 798855
• Molecular Formular: C5H3IO2S
• Molecular Mass: 254.04559
• Monoisotopic Mass: 253.88984834
• SMILES: s1c(ccc1I)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)I
• InChI: InChI=1S/C5H3IO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: HQCXDWXNOLVWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-iodothiophene-2-carboxylic acid
• Synonyms: 5-iodo-thiophene-2-carboxylic acid

Database IDs

• CAS Number: 60166-85-0

CALCULATED PROPERTIES

• Acid pKa: 3.3238792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47848022
• LogD (pH = 7.4): -0.7822822
• Log P: 2.6386507
• Molar Refractivity: 42.7265 cm^3
• Polarizability: 16.945812 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%