dihydroxy-1λ6-disulfen-1-one diamine

• ChemBase ID: 148328
• Molecular Formular: H8N2O3S2
• Molecular Mass: 148.20512
• Monoisotopic Mass: 147.99763413
• SMILES: N.N.OS(=O)(=S)O
• Canonical SMILES: OS(=S)(=O)O.N.N
• InChI: InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
• InChIKey: XYXNTHIYBIDHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxy-1λ^6-disulfen-1-one diamine
• IUPAC Traditional name: thiosulfuric acid diamine
• Synonyms: Ammonium thiosulfate; 硫代硫酸铵

Database IDs

• CAS Number: 7783-18-8
• EC Number: 231-982-0
• MDL Number: MFCD00015965
• PubChem SID: 24860416; 162242504
• PubChem CID: 6857883

CALCULATED PROPERTIES

• Acid pKa: 2.69897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1907825
• LogD (pH = 7.4): -2.3771908
• Log P: 0.048317563
• Molar Refractivity: 21.7617 cm^3
• Polarizability: 9.371016 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: insoluble; H2O: very soluble
• Apperance: crystals and lumps
• Melting Point: 150 °C(lit.)
• Density: 1.679 g/mL at 25 °C(lit.)

Safety Information

• RTECS: XN6465000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 98%
• Grade: purum
• Impurities: ≤0.002% heavy metals (as Pb)
• Cation Traces: Fe: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤200 mg/kg; sulfate, sulfite (as SO42-): ≤1%
• Linear Formula: (NH4)2S2O3

DETAILS

Sigma Aldrich - 336726

Packaging
2.5 kg in glass bottle
500 g in glass bottle