disodium dihydrate (sulfonatodisulfanyl)sulfonate

• ChemBase ID: 132312
• Molecular Formular: H4Na2O8S4
• Molecular Mass: 306.2665
• Monoisotopic Mass: 305.85843965
• SMILES: O.O.[O-]S(=O)(=O)SSS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)SSS(=O)(=O)[O-].O.O.[Na+].[Na+]
• InChI: InChI=1S/2Na.H2O6S4.2H2O/c;;1-9(2,3)7-8-10(4,5)6;;/h;;(H,1,2,3)(H,4,5,6);2*1H2/q2*+1;;;/p-2
• InChIKey: HAEPBEMBOAIUPN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium dihydrate (sulfonatodisulfanyl)sulfonate
• IUPAC Traditional name: disodium dihydrate tetrathionate
• Synonyms: Sodium tetrathionate dihydrate; 连四硫酸钠 二水合物

Database IDs

• CAS Number: 13721-29-4
• MDL Number: MFCD00150868
• PubChem SID: 162226589; 24899672; 24886348
• PubChem CID: 203055

CALCULATED PROPERTIES

• Acid pKa: -2.9769547
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.7999
• LogD (pH = 7.4): -4.799902
• Log P: -0.047104545
• Molar Refractivity: 31.6806 cm^3
• Polarizability: 16.52302 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless; H2O: soluble50 mg/mL, slightly turbid, colorless
• Density: 2.1 g/mL at 25 °C(lit.)
• pH: 3.8-6.0 (25 °C, 0.1 M in H2O)

Safety Information

• RTECS: XF6470000
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (titration); ≥98.0% (T); ≥99.0% (T)
• Grade: purum p.a.
• Impurities: 10.5-12.5% water (Karl Fischer); 10.5-20.0% water (Karl Fischer); insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Ca: ≤500 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: thiosulfate (S2O32-): ≤500 mg/kg
• Product Line: BioUltra
• abs.: absorption0.1M/311 nm, H2O cut-off
• Linear Formula: NaO3SS2SO3Na · 2H2O

DETAILS

Sigma Aldrich - 72028

Other Notes
Quantitative determination of cystine and cysteine in proteins1; Reversibly modifies the essential cysteinyl residues in bact. luciferase2; In conjunction with sodium sulfite to remove nucleic acids from yeast nucleoprotein complexes by sulfitolysis3

Sigma Aldrich - 72030

Other Notes
Thiosulfating agent; it reacts with thiols, e.g. cysteine to S-sulfo-thiols, used in the quantitative determination of total cysteine/cystine in proteins1; Reversible inactivation of enzymes2