sodium 2,3-disulfanylpropane-1-sulfonate

• ChemBase ID: 104926
• Molecular Formular: C3H7NaO3S3
• Molecular Mass: 210.27065
• Monoisotopic Mass: 209.94550137
• SMILES: [Na+].[O-]S(=O)(=O)CC(S)CS
• Canonical SMILES: SCC(CS(=O)(=O)[O-])S.[Na+]
• InChI: InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1
• InChIKey: FGGPAWQCCGEWTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3-disulfanylpropane-1-sulfonate
• IUPAC Traditional name: potassium 2,3-disulfanylpropane-1-sulfonate; sodium 2,3-disulfanylpropane-1-sulfonate
• Synonyms: DMPS; 2,3-DIMERCAPTO-1-PROPANESULFONIC ACID SODIUM SALT, MONOHYDRATE; 2,3-Dimercapto-1-propanesulfonic acid sodium salt monohydrate; 2,3-二巯基-1-丙烷磺酸 钠盐 一水合物

Database IDs

• CAS Number: 4076-02-2; 207233-91-8
• EC Number: 223-796-3
• MDL Number: MFCD00149543
• Beilstein Number: 3734863
• Merck Index: 143210
• PubChem SID: 162092289
• PubChem CID: 2724039

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

• Melting Point: ca 229°C dec.

Safety Information

• Storage Condition: 2-8°C
• RTECS: TZ6420000
• TSCA Listed: 否

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02157760

Purity: 95%

REFERENCES

• Chelating agent for heavy metals, especially mercury.