sodium 2,3-disulfanylpropane-1-sulfonate hydrate

• ChemBase ID: 87532
• Molecular Formular: C3H9NaO4S3
• Molecular Mass: 228.28593
• Monoisotopic Mass: 227.95606605
• SMILES: SCC(S)CS(=O)(=O)[O-].[Na+].O
• Canonical SMILES: SCC(CS(=O)(=O)[O-])S.O.[Na+]
• InChI: InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
• InChIKey: XMUHNMQFDVIWGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3-disulfanylpropane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2,3-disulfanylpropane-1-sulfonate hydrate
• Synonyms: Sodium DL-2,3-dithiopropanesulphonate monohydrate; 2,3-Dimercapto-1-propanesulfonic acid sodium salt monohydrate; 2,3-Dimercaptopropanesulfonic acid sodium salt monohydrate; DMPS; Sodium 2,3-dimercaptopropanesulfonate monohydrate

Database IDs

• CAS Number: 207233-91-8
• EC Number: 223-796-3
• MDL Number: MFCD00149543
• Beilstein Number: 3734863
• PubChem SID: 24851657; 24894179; 24864018; 162074572
• PubChem CID: 23676755

CALCULATED PROPERTIES

• Acid pKa: -0.9190507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4542587
• LogD (pH = 7.4): -2.4563901
• Log P: -0.0778724
• Molar Refractivity: 40.181 cm^3
• Polarizability: 16.99538 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 215 °C (dec.); 229 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under inert gas
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%; ≥97.0% (T); 95%
• Grade: purum
• Description: zwitterionic
• Linear Formula: HSCH2CH(SH)CH2SO3Na · H2O

DETAILS

Sigma Aldrich - D8016

包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 194522

Application
Efficient chelating agent for heavy metals.
Packaging
1 g in glass bottle
250 mg in glass bottle