hydrate sodium 2,3-disulfanylpropane-1-sulfonate

• ChemBase ID: 299312
• Molecular Formular: C3H9NaO4S3
• Molecular Mass: 228.28593
• Monoisotopic Mass: 227.95606605
• SMILES: C(C(CS(=O)(=O)O[Na])S)S.O
• Canonical SMILES: SCC(CS(=O)(=O)O[Na])S.O
• 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: hydrate sodium 2,3-disulfanylpropane-1-sulfonate
• IUPAC Traditional name: hydrate sodium 2,3-disulfanylpropane-1-sulfonate
• Synonyms: Sodium 2,3-dimercaptopropanesulfonate monohydrate; 2,3-Dimercapto-1-propanesulfonic acid sodium salt monohydrate

Database IDs

• CAS Number: 207233-91-8
• EC Number: 223-796-3
• MDL Number: MFCD00149543
• Beilstein Number: 3734863
• Merck Index: 143210
• PubChem SID: 180684843
• PubChem CID: 23676755

CALCULATED PROPERTIES

• Acid pKa: 9.614803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28866982
• LogD (pH = 7.4): 0.286309
• Log P: 0.2887
• Molar Refractivity: 40.0883 cm^3
• Polarizability: 19.011974 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 229°C dec.

Safety Information

• RTECS: TZ6420000
• TSCA Listed: 否

Product Information

• Purity: 98%