8-chloro-3-iodoquinoline-5-sulfonamide

• ChemBase ID: 278705
• Molecular Formular: C9H6ClIN2O2S
• Molecular Mass: 368.57861
• Monoisotopic Mass: 367.88832412
• SMILES: S(=O)(=O)(c1c2c(ncc(c2)I)c(cc1)Cl)N
• Canonical SMILES: Ic1cnc2c(c1)c(ccc2Cl)S(=O)(=O)N
• InChI: InChI=1S/C9H6ClIN2O2S/c10-7-1-2-8(16(12,14)15)6-3-5(11)4-13-9(6)7/h1-4H,(H2,12,14,15)
• InChIKey: PLXPYEJZZGVTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-iodoquinoline-5-sulfonamide
• IUPAC Traditional name: 8-chloro-3-iodoquinoline-5-sulfonamide
• Synonyms: 8-chloro-3-iodoquinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD19982613
• PubChem SID: 164334615
• PubChem CID: 54594966

CALCULATED PROPERTIES

• Acid pKa: 9.485093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2698805
• LogD (pH = 7.4): 2.2667718
• Log P: 2.2699203
• Molar Refractivity: 70.3045 cm^3
• Polarizability: 29.381512 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%