sodium 3-(trimethylsilyl)propane-1-sulfonate hydrate

• ChemBase ID: 104759
• Molecular Formular: C6H17NaO4SSi
• Molecular Mass: 236.33705
• Monoisotopic Mass: 236.05145084
• SMILES: O.[Na+].C[Si](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: C[Si](CCCS(=O)(=O)[O-])(C)C.O.[Na+]
• InChI: InChI=1S/C6H16O3SSi.Na.H2O/c1-11(2,3)6-4-5-10(7,8)9;;/h4-6H2,1-3H3,(H,7,8,9);;1H2/q;+1;/p-1
• InChIKey: USHJXRFOMFFRJS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(trimethylsilyl)propane-1-sulfonate hydrate
• IUPAC Traditional name: potassium 3-(trimethylsilyl)propane-1-sulfonate hydrate
• Synonyms: DSS; 2,2-Dimethyl-2-silapentane-5-sulfonate; 3-(TRIMETHYLSILYL)-1-PROPANESULFONIC ACID

Database IDs

• CAS Number: 2039-96-5
• EC Number: 218-031-5
• PubChem SID: 162092189
• PubChem CID: 23662759

CALCULATED PROPERTIES

• Acid pKa: -0.7769011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3070581
• LogD (pH = 7.4): -1.3070995
• Log P: 0.9567
• Molar Refractivity: 40.6756 cm^3
• Polarizability: 19.284344 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02157097

Sodium Salt
Purity: 99%
Crystalline