2-amino-5-iodobenzene-1-sulfonamide

• ChemBase ID: 78545
• Molecular Formular: C6H7IN2O2S
• Molecular Mass: 298.10145
• Monoisotopic Mass: 297.92729647
• SMILES: S(=O)(=O)(c1c(ccc(c1)I)N)N
• Canonical SMILES: Ic1ccc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C6H7IN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: TZPOFKNGJJYOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodobenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-iodobenzenesulfonamide
• Synonyms: 2-Amino-5-iodobenzenesulphonamide

Database IDs

• MDL Number: MFCD08741417
• PubChem SID: 162043308
• PubChem CID: 22324088

CALCULATED PROPERTIES

• Acid pKa: 9.888813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6792665
• LogD (pH = 7.4): 0.67804873
• Log P: 0.6792951
• Molar Refractivity: 56.2788 cm^3
• Polarizability: 22.13677 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true