potassium 2-(hydroxymethoxy)benzene-1-sulfonate

• ChemBase ID: 111241
• Molecular Formular: C7H7KO5S
• Molecular Mass: 242.29078
• Monoisotopic Mass: 241.965126
• SMILES: [K+].OCOc1ccccc1S(=O)(=O)[O-]
• Canonical SMILES: OCOc1ccccc1S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C7H8O5S.K/c8-5-12-6-3-1-2-4-7(6)13(9,10)11;/h1-4,8H,5H2,(H,9,10,11);/q;+1/p-1
• InChIKey: PAJKNOSXRSQQQR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(hydroxymethoxy)benzene-1-sulfonate
• IUPAC Traditional name: potassium ion 2-(hydroxymethoxy)benzenesulfonate
• Synonyms: POTASSIUM GUAIACOLSULFONATE

Database IDs

• CAS Number: 1321-14-8
• EC Number: 215-314-5
• PubChem SID: 162096590
• PubChem CID: 23674755

CALCULATED PROPERTIES

• Acid pKa: -2.4665596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9599175
• LogD (pH = 7.4): -1.9599205
• Log P: -1.7042133
• Molar Refractivity: 43.1238 cm^3
• Polarizability: 18.10632 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218311

MP Biomedicals Rare Chemical collection