potassium 2,5-dihydroxybenzene-1-sulfonate

• ChemBase ID: 107705
• Molecular Formular: C6H5KO5S
• Molecular Mass: 228.2642
• Monoisotopic Mass: 227.94947594
• SMILES: [K+].Oc1ccc(O)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)S(=O)(=O)[O-])O.[K+]
• InChI: InChI=1S/C6H6O5S.K/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1
• InChIKey: VKDSBABHIXQFKH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,5-dihydroxybenzene-1-sulfonate
• IUPAC Traditional name: potassium 2,5-dihydroxybenzenesulfonate; potassium ion 2,5-dihydroxybenzenesulfonate
• Synonyms: Potassium 2,5-dihydroxybenzenesulfonate; 2,5-Dihydroxybenzenesulfonic acid potassium salt; Potassium 2,5-dihydroxybenzenesulfonate; Hydroquinonesulfonic acid potassium salt; HYDROQUINONE SULFONIC ACID POTASSIUM SALT PRACTICAL GRADE; 2,5-二羟基苯磺酸 钾盐; 2,5-二羟基苯磺酸钾; 对苯二酚硫酸 钾盐; 对苯二酚硫酸钾

Database IDs

• CAS Number: 21799-87-1
• EC Number: 244-584-7
• MDL Number: MFCD00007475
• Beilstein Number: 5187027
• PubChem SID: 24895485; 162094897
• PubChem CID: 23672329

CALCULATED PROPERTIES

• Acid pKa: -2.776089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1794156
• LogD (pH = 7.4): -1.1824791
• Log P: 1.1970218
• Molar Refractivity: 39.5206 cm^3
• Polarizability: 16.218145 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 °C (dec.)(lit.); 251°C; ca 251°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 24-26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H317-H335; 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: ~75% (S); 98%; 98+%
• Grade: PRACTICAL; technical; technical grade
• Impurities: ~25% Potassium sulfate
• Linear Formula: (HO)2C6H3SO3K

DETAILS

MP Biomedicals - 05204668

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H18402

Packaging
100 g in poly bottle