N-(2-iodophenyl)methanesulfonamide

• ChemBase ID: 50802
• Molecular Formular: C7H8INO2S
• Molecular Mass: 297.11339
• Monoisotopic Mass: 296.9320475
• SMILES: S(=O)(=O)(Nc1c(I)cccc1)C
• Canonical SMILES: Ic1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C7H8INO2S/c1-12(10,11)9-7-5-3-2-4-6(7)8/h2-5,9H,1H3
• InChIKey: LDYJASRWKZXTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-iodophenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-iodophenyl)methanesulfonamide
• Synonyms: N-(2-Iodophenyl)methanesulfonamide

Database IDs

• CAS Number: 116547-92-3
• MDL Number: MFCD00978524
• PubChem SID: 162055565
• PubChem CID: 780001

CALCULATED PROPERTIES

• Acid pKa: 8.393063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2748376
• LogD (pH = 7.4): 1.238305
• Log P: 1.2753295
• Molar Refractivity: 56.1037 cm^3
• Polarizability: 22.783188 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%