N-ethyl-4-iodobenzene-1-sulfonamide

• ChemBase ID: 273755
• Molecular Formular: C8H10INO2S
• Molecular Mass: 311.13997
• Monoisotopic Mass: 310.94769757
• SMILES: S(=O)(=O)(c1ccc(cc1)I)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)I
• InChI: InChI=1S/C8H10INO2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3
• InChIKey: PQPJACKSCMEKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07359355
• PubChem SID: 164329665
• PubChem CID: 2982277

CALCULATED PROPERTIES

• Acid pKa: 9.627653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0886765
• LogD (pH = 7.4): 2.0864346
• Log P: 2.088705
• Molar Refractivity: 61.2237 cm^3
• Polarizability: 24.545744 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%