2-iodobenzene-1-sulfonic acid

• ChemBase ID: 77953
• Molecular Formular: C6H5IO3S
• Molecular Mass: 284.07157
• Monoisotopic Mass: 283.90041302
• SMILES: S(=O)(=O)(c1c(cccc1)I)O
• Canonical SMILES: Ic1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C6H5IO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)
• InChIKey: ZJTNYBYLBTVLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-iodobenzenesulfonic acid
• Synonyms: 2-Iodobenzenesulfonic acid; 2-Iodobenzenesulphonic acid

Database IDs

• CAS Number: 63059-25-6
• MDL Number: MFCD01860232
• PubChem SID: 162042794
• PubChem CID: 2778247

CALCULATED PROPERTIES

• Acid pKa: -2.7780468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29330125
• LogD (pH = 7.4): -0.29330176
• Log P: 2.083097
• Molar Refractivity: 50.043 cm^3
• Polarizability: 20.354574 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon/Light Sensitive

Product Information

• Purity: 97%