4-iodo-N-methylbenzene-1-sulfonamide

• ChemBase ID: 273754
• Molecular Formular: C7H8INO2S
• Molecular Mass: 297.11339
• Monoisotopic Mass: 296.9320475
• SMILES: S(=O)(=O)(c1ccc(cc1)I)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)I
• InChI: InChI=1S/C7H8INO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: CUHGLHPNTLMRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-iodo-N-methylbenzenesulfonamide
• Synonyms: 4-iodo-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11647536
• PubChem SID: 164329664
• PubChem CID: 17933148

CALCULATED PROPERTIES

• Acid pKa: 9.637085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7318691
• LogD (pH = 7.4): 1.7296753
• Log P: 1.7318971
• Molar Refractivity: 56.4751 cm^3
• Polarizability: 22.747509 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%