N-(3-iodophenyl)methanesulfonamide

• ChemBase ID: 258253
• Molecular Formular: C7H8INO2S
• Molecular Mass: 297.11339
• Monoisotopic Mass: 296.9320475
• SMILES: S(=O)(=O)(Nc1cc(I)ccc1)C
• Canonical SMILES: Ic1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C7H8INO2S/c1-12(10,11)9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: PZMRAQUKSREUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodophenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-iodophenyl)methanesulfonamide
• Synonyms: N-(3-iodophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD11729912
• PubChem SID: 164314163
• PubChem CID: 21830928

CALCULATED PROPERTIES

• Acid pKa: 9.508733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2752918
• LogD (pH = 7.4): 1.272347
• Log P: 1.2753295
• Molar Refractivity: 56.1037 cm^3
• Polarizability: 22.776594 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%