3-iodobenzene-1-sulfonamide

• ChemBase ID: 269072
• Molecular Formular: C6H6INO2S
• Molecular Mass: 283.08681
• Monoisotopic Mass: 282.91639744
• SMILES: S(=O)(=O)(c1cc(I)ccc1)N
• Canonical SMILES: Ic1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H6INO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: VDQBCIQHOXPLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzene-1-sulfonamide
• IUPAC Traditional name: benzenesulfonamide, 3-iodo-
• Synonyms: 3-iodobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06409088
• PubChem SID: 164324982
• PubChem CID: 11219806

CALCULATED PROPERTIES

• Acid pKa: 9.579822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5081891
• LogD (pH = 7.4): 1.5056872
• Log P: 1.508221
• Molar Refractivity: 51.5784 cm^3
• Polarizability: 20.95554 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%