potassium 4-carboxybenzene-1-sulfonate

• ChemBase ID: 148940
• Molecular Formular: C7H5KO5S
• Molecular Mass: 240.2749
• Monoisotopic Mass: 239.94947594
• SMILES: c1cc(ccc1C(=O)O)S(=O)(=O)[O-].[K+]
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
• InChIKey: PXRJBUPXKDXDLG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-carboxybenzene-1-sulfonate
• IUPAC Traditional name: potassium 4-carboxybenzenesulfonate
• Synonyms: 4-Sulfobenzoic acid monopotassium salt; 4-Sulfobenzoic acid potassium salt; 4-磺基苯甲酸单钾盐; 对磺基苯甲酸 钾盐

Database IDs

• CAS Number: 5399-63-3
• EC Number: 226-435-8
• MDL Number: MFCD00007509
• PubChem SID: 24858807; 162243110
• PubChem CID: 517074

CALCULATED PROPERTIES

• Acid pKa: -2.68487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1440716
• LogD (pH = 7.4): -4.763945
• Log P: 0.81173545
• Molar Refractivity: 42.815 cm^3
• Polarizability: 17.331846 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: KO3SC6H4CO2H

DETAILS

Sigma Aldrich - 310638

Packaging
50, 250 g in glass bottle