potassium 4-iodobenzene-1-sulfonate

• ChemBase ID: 39796
• Molecular Formular: C6H4IKO3S
• Molecular Mass: 322.16193
• Monoisotopic Mass: 321.85629467
• SMILES: S(=O)(=O)(c1ccc(cc1)I)[O-].[K+]
• Canonical SMILES: Ic1ccc(cc1)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H5IO3S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
• InChIKey: JKXILXFUIWOQAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-iodobenzene-1-sulfonate
• IUPAC Traditional name: potassium ion 4-iodobenzenesulfonate; potassium 4-iodobenzenesulfonate
• Synonyms: Potassium 4-iodobenzenesulphonate; Potassium 4-iodobenzenesulfonate

Database IDs

• CAS Number: 13035-63-7
• MDL Number: MFCD06656232
• PubChem SID: 161003103
• PubChem CID: 23713562

CALCULATED PROPERTIES

• Acid pKa: -2.7633464
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29330122
• LogD (pH = 7.4): -0.29330176
• Log P: 2.083097
• Molar Refractivity: 48.9213 cm^3
• Polarizability: 20.248653 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%