3-iodo-8-methylquinoline-5-sulfonamide

• ChemBase ID: 278704
• Molecular Formular: C10H9IN2O2S
• Molecular Mass: 348.16013
• Monoisotopic Mass: 347.94294654
• SMILES: S(=O)(=O)(c1c2c(ncc(c2)I)c(cc1)C)N
• Canonical SMILES: Ic1cnc2c(c1)c(ccc2C)S(=O)(=O)N
• InChI: InChI=1S/C10H9IN2O2S/c1-6-2-3-9(16(12,14)15)8-4-7(11)5-13-10(6)8/h2-5H,1H3,(H2,12,14,15)
• InChIKey: OENFSTSVSIXDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-8-methylquinoline-5-sulfonamide
• IUPAC Traditional name: 3-iodo-8-methylquinoline-5-sulfonamide
• Synonyms: 3-iodo-8-methylquinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD19982612
• PubChem SID: 164334614
• PubChem CID: 54594965

CALCULATED PROPERTIES

• Acid pKa: 10.168689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1792858
• LogD (pH = 7.4): 2.1786423
• Log P: 2.1792972
• Molar Refractivity: 70.5409 cm^3
• Polarizability: 29.126303 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%