potassium 2-iodobenzene-1-sulfonate

• ChemBase ID: 82221
• Molecular Formular: C6H4IKO3S
• Molecular Mass: 322.16193
• Monoisotopic Mass: 321.85629467
• SMILES: S(=O)(=O)(c1c(cccc1)I)[O-].[K+]
• Canonical SMILES: Ic1ccccc1S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H5IO3S.K/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
• InChIKey: PAHHMIUXMRYDRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-iodobenzene-1-sulfonate
• IUPAC Traditional name: potassium ion 2-iodobenzenesulfonate
• Synonyms: 2-Iodobenzenesulphonic acid, potassium salt; Potassium 2-iodobenzenesulphonate

Database IDs

• MDL Number: MFCD01570308
• PubChem SID: 162069340
• PubChem CID: 23681911

CALCULATED PROPERTIES

• Acid pKa: -2.7780468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29330125
• LogD (pH = 7.4): -0.29330176
• Log P: 2.083097
• Molar Refractivity: 48.9213 cm^3
• Polarizability: 20.252579 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• Storage Warning: Harmful/Light Sensitive