N-(4-chlorophenyl)-1-iodomethanesulfonamide

• ChemBase ID: 82484
• Molecular Formular: C7H7ClINO2S
• Molecular Mass: 331.55845
• Monoisotopic Mass: 330.89307515
• SMILES: S(=O)(=O)(Nc1ccc(cc1)Cl)CI
• Canonical SMILES: ICS(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClINO2S/c8-6-1-3-7(4-2-6)10-13(11,12)5-9/h1-4,10H,5H2
• InChIKey: RSDBNBORMUAXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-1-iodomethanesulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-1-iodomethanesulfonamide
• Synonyms: N-(4-chlorophenyl)(iodo)methanesulphonamide

Database IDs

• MDL Number: MFCD01763855
• PubChem SID: 162069603
• PubChem CID: 2778634

CALCULATED PROPERTIES

• Acid pKa: 8.877521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1318555
• LogD (pH = 7.4): 2.1194355
• Log P: 2.132017
• Molar Refractivity: 60.34 cm^3
• Polarizability: 24.629187 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true