8-fluoro-3-iodoquinoline-5-sulfonamide

• ChemBase ID: 278699
• Molecular Formular: C9H6FIN2O2S
• Molecular Mass: 352.1240132
• Monoisotopic Mass: 351.91787466
• SMILES: S(=O)(=O)(c1c2c(ncc(c2)I)c(cc1)F)N
• Canonical SMILES: Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)N
• InChI: InChI=1S/C9H6FIN2O2S/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: SQICFFGSDVNDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982607
• PubChem SID: 164334609
• PubChem CID: 54594960

CALCULATED PROPERTIES

• Acid pKa: 9.523314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8085412
• LogD (pH = 7.4): 1.8056931
• Log P: 1.8085777
• Molar Refractivity: 65.7161 cm^3
• Polarizability: 27.226435 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%