sodium 3-(trimethylsilyl)(2H6)propane-1-sulfonate

• ChemBase ID: 144770
• Molecular Formular: C6H15NaO3SSi
• Molecular Mass: 218.32177
• Monoisotopic Mass: 218.04088615
• SMILES: C(C[Si](C)(C)C)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: C[Si](CCCS(=O)(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1
• InChIKey: HWEXKRHYVOGVDA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(trimethylsilyl)(^2H₆)propane-1-sulfonate
• IUPAC Traditional name: sodium 3-(trimethylsilyl)(^2H₆)propane-1-sulfonate
• Synonyms: 2,2-Dimethyl-2-silapentane-5-sulfonate-d6 sodium salt; DSS-d6; 3-(Trimethylsilyl)-1-propanesulfonic acid-d6 sodium salt

Database IDs

• CAS Number: 284664-85-3
• MDL Number: MFCD03701634
• PubChem SID: 24882112; 162238982
• PubChem CID: 16217601

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

Physical Property

• Melting Point: 118-120 °C(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 224.25 by atom % calculation
• Linear Formula: (CH3)3Si(CD2)3SO3Na

DETAILS

Sigma Aldrich - 613150

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.