4-iodobenzene-1-sulfonamide

• ChemBase ID: 85372
• Molecular Formular: C6H6INO2S
• Molecular Mass: 283.08681
• Monoisotopic Mass: 282.91639744
• SMILES: S(=O)(=O)(c1ccc(cc1)I)N
• Canonical SMILES: Ic1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6INO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: KQZFABSTXSNEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1-sulfonamide
• IUPAC Traditional name: 4-iodobenzenesulfonamide
• Synonyms: 4-Iodobenzenesulphonamide

Database IDs

• MDL Number: MFCD00092887
• PubChem SID: 162072488
• PubChem CID: 13218

CALCULATED PROPERTIES

• Acid pKa: 9.679044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5081956
• LogD (pH = 7.4): 1.5062032
• Log P: 1.508221
• Molar Refractivity: 51.5784 cm^3
• Polarizability: 20.95522 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant