potassium 2-iodo-5-methylbenzene-1-sulfonate

• ChemBase ID: 143411
• Molecular Formular: C7H6IKO3S
• Molecular Mass: 336.18851
• Monoisotopic Mass: 335.87194473
• SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])I.[K+]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])I.[K+]
• InChI: InChI=1S/C7H7IO3S.K/c1-5-2-3-6(8)7(4-5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
• InChIKey: LFQHEPUFDZVNHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-iodo-5-methylbenzene-1-sulfonate
• IUPAC Traditional name: potassium 2-iodo-5-methylbenzenesulfonate
• Synonyms: Pre-IBS; Potassium 2-iodo-5-methylbenzenesulfonate; 2-碘-5-甲基苯磺酸钾

Database IDs

• CAS Number: 1093215-92-9
• MDL Number: MFCD12031330
• PubChem SID: 162237631
• PubChem CID: 53402062

CALCULATED PROPERTIES

• Acid pKa: -2.6065092
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22012042
• LogD (pH = 7.4): 0.22011961
• Log P: 2.5965185
• Molar Refractivity: 53.9625 cm^3
• Polarizability: 21.970982 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-292 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H6IKO3S

DETAILS

Sigma Aldrich - 720011

Packaging
1, 5, 10 g in glass bottle
Application

• Catalyst for alcohol oxidation1