disodium 1-oxo-1λ6-disulfene-1,1-bis(olate) pentahydrate

• ChemBase ID: 151891
• Molecular Formular: H10Na2O8S2
• Molecular Mass: 248.18414
• Monoisotopic Mass: 247.96124784
• SMILES: O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=S)(=O)[O-].O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2
• InChIKey: PODWXQQNRWNDGD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-oxo-1λ^6-disulfene-1,1-bis(olate) pentahydrate
• IUPAC Traditional name: disodium hypo pentahydrate
• Synonyms: Sodium thiosulfate pentahydrate; 硫代硫酸钠 五水合物

Database IDs

• CAS Number: 10102-17-7
• EC Number: 231-867-5
• MDL Number: MFCD00149186
• PubChem SID: 162246037; 24890338; 24858966; 24899794; 24886349; 24853004; 24899719; 24863712; 24848186
• PubChem CID: 61475

CALCULATED PROPERTIES

• Acid pKa: 2.69897
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1907825
• LogD (pH = 7.4): -2.3771908
• Log P: 0.048317563
• Molar Refractivity: 19.5183 cm^3
• Polarizability: 9.065478 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless; H2O: soluble1 M, clear, colorless
• Apperance: powder and chunks
• pH: 6.0-7.5 (25 °C, 1 M in H2O); 6.0-7.5 (25 °C, 5%); 6.0-7.5 (-25 °C1 M in H2O); 6.0-8.4 (20 °C, 10%); 6.0-8.4 (25 °C, 5% in solution); 6.0-8.4 (25 °C, 5%); 6.0-8.4 (25 °C, 50 mg/mL in H2O); 6.0-8.5 (20 °C, 50 mg/mL in H2O)

Safety Information

• RTECS: WE6660000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (RT); ≥99.5%; ≥99.5% (RT); ≥99.5% (T); 99.5%; 99.5-101.0%; 99.5-101.0% (ACS specification); 99.999% trace metals basis; 99-101%
• Grade: ACS reagent; ACS reagent, reag. ISO, reag. Ph. Eur.; for mass spectrometry; JIS special grade; puriss.; puriss. p.a.; purum p.a.; ReagentPlus®; SAJ first grade
• Suitability: complies for appearance of solution; meets USP testing specifications
• Impurities: ≤0.0005% heavy metals (as Pb); ≤0.0005% Phosphorus (P); ≤0.002% N compounds; ≤0.002% Nitrogen compounds (as N); ≤0.002% total nitrogen (N); ≤0.005% Insoluble matter; ≤0.005% insolubles; insoluble matter, passes filter test; residual solvents, complies
• Cation Traces: Al: ≤0.0005%; Al: ≤1 mg/kg; Al: ≤5 mg/kg; As: ≤3 mg/kg; Ba: ≤1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤1 mg/kg; Bi: ≤5 mg/kg; Ca: ≤0.0005%; Ca: ≤10 mg/kg; Ca: ≤20 mg/kg; Ca: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤10 mg/kg; Fe: ≤2 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; K: ≤0.005%; K: ≤10 mg/kg; K: ≤100 mg/kg; K: ≤50 mg/kg; Li: ≤1 mg/kg; Li: ≤5 mg/kg; Mg: ≤0.0005%; Mg: ≤10 mg/kg; Mg: ≤2 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Mo: ≤1 mg/kg; Mo: ≤5 mg/kg; NH4+: ≤0.05%; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤0.001%; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤1 mg/kg; Sr: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤1 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg; chloride (Cl-): ≤200 mg/kg; chloride (Cl-): ≤50 mg/kg; chloride (Cl-): ≤500 mg/kg; S2-: passes test; SO42- and SO32-: ≤0.1%; sulfate (SO42-): ≤0.1%; sulfate, sulfite (as SO42-): ≤0.1%; sulfate, sulfite (as SO42-): ≤1000 mg/kg; sulfate, sulfite (as SO42-): ≤2000 mg/kg; sulfate, sulfite (as SO42-): ≤500 mg/kg; sulfide (S2-): ≤1 mg/kg; sulfide (S2-): ≤50 mg/kg; sulfide (S2-): in accordance; sulfide (S2-): passes test (limit about 1 ppm)
• Loss on Drying: 32-37% loss on drying, 16 h (vacuum)
• Quality: crystallized; meets analytical specification of Ph. Eur., BP, USP
• Product Line: BioUltra; BioXtra
• abs.: absorption1M/289 nm, H2O cut-off
• Linear Formula: Na2S2O3 · 5H2O

DETAILS

Sigma Aldrich - 72048

Other Notes
Preparation of modified agarose gels containing thiol groups. Converts the introduced epoxide groups into S-alkyl-thiosulfate structures1; Assay of cytochrome c32; A component of culture media for detecting thiosulfate-reducing bacteria3,4.

Sigma Aldrich - 380016

Application
Applied in a widely useful, thiosulfate-assisted, synthesis of a variety of diamine-CuCN complexes.1
Packaging
25 g in poly bottle

Sigma Aldrich - S8503

Packaging
2.5 kg in poly drum
500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 217247

Application
Applied in a widely useful, thiosulfate-assisted, synthesis of a variety of diamine-CuCN complexes.1
Packaging
2.5 kg in poly bottle
25, 500 g in poly bottle