potassium [(4-methylphenyl)oxo-λ6-disulfanyl]olate

• ChemBase ID: 137047
• Molecular Formular: C7H7KO2S2
• Molecular Mass: 226.35758
• Monoisotopic Mass: 225.95245314
• SMILES: Cc1ccc(cc1)S(=O)(=S)[O-].[K+]
• Canonical SMILES: Cc1ccc(cc1)S(=S)(=O)[O-].[K+]
• InChI: InChI=1S/C7H8O2S2.K/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
• InChIKey: RUDNWZFWWJFUSF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(4-methylphenyl)oxo-λ^6-disulfanyl]olate
• IUPAC Traditional name: potassium (4-methylphenyl)oxo-λ^6-disulfanylolate
• Synonyms: p-Toluenethiosulfonic acid potassium salt; Potassium 4-methylbenzenethiosulfonate; Potassium thiotosylate; Potassium p-toluenethiosulfonate; 4-甲基苯硫代磺酸钾; 对甲苯硫代磺酸 钾盐; 硫代甲苯磺酰钾; 4-甲基-硫代苯磺酸钾盐

Database IDs

• CAS Number: 28519-50-8
• EC Number: 249-065-9
• MDL Number: MFCD00003547
• Beilstein Number: 3747559
• PubChem SID: 24881929; 162231312
• PubChem CID: 23662126

CALCULATED PROPERTIES

• Acid pKa: 11.650879
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5574431
• LogD (pH = 7.4): 2.5574193
• Log P: 2.5574436
• Molar Refractivity: 48.5909 cm^3
• Polarizability: 19.947004 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-229 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (S); 97%
• Linear Formula: CH3C6H4SO2SK

DETAILS

Sigma Aldrich - 60604

Packaging
100 g in glass bottle