N-[2-(hydroxymethyl)phenyl]-4-iodobenzene-1-sulfonamide

• ChemBase ID: 44558
• Molecular Formular: C13H12INO3S
• Molecular Mass: 389.20875
• Monoisotopic Mass: 388.95826225
• SMILES: S(=O)(=O)(Nc1c(CO)cccc1)c1ccc(cc1)I
• Canonical SMILES: OCc1ccccc1NS(=O)(=O)c1ccc(cc1)I
• InChI: InChI=1S/C13H12INO3S/c14-11-5-7-12(8-6-11)19(17,18)15-13-4-2-1-3-10(13)9-16/h1-8,15-16H,9H2
• InChIKey: JGPMHZBKFFMVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)phenyl]-4-iodobenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)phenyl]-4-iodobenzenesulfonamide
• Synonyms: N-[2-(Hydroxymethyl)phenyl]-4-iodobenzenesulfonamide; 2-[(4-Iodophenylsulphonyl)amino]benzyl alcohol; N-[2-(Hydroxymethyl)phenyl]-4-iodobenzenesulphonamide

Database IDs

• MDL Number: MFCD09027185
• PubChem SID: 162049321
• PubChem CID: 24213888

CALCULATED PROPERTIES

• Acid pKa: 7.6027102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6194818
• LogD (pH = 7.4): 2.4411047
• Log P: 2.622506
• Molar Refractivity: 83.0686 cm^3
• Polarizability: 32.819077 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%