sodium 3-(trimethylsilyl)propane-1-sulfonate

• ChemBase ID: 150010
• Molecular Formular: C6H15NaO3SSi
• Molecular Mass: 218.32177
• Monoisotopic Mass: 218.04088615
• SMILES: C[Si](C)(C)CCCS(=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)propane-1-sulfonate
• IUPAC Traditional name: sodium 3-(trimethylsilyl)propane-1-sulfonate
• Synonyms: 2,2-Dimethyl-2-silapentane-5-sulfonate sodium salt; DSS sodium salt; Sodium 3-(trimethylsilyl)-1-propanesulfonate; 3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt; 2,2-二甲基-2-硅戊烷-5-磺酸盐 钠盐; 3-(三甲基硅基)-1-丙磺酸钠; DSS 钠盐; 3-(三甲基硅基)-1-丙磺酸 钠盐

Database IDs

• CAS Number: 2039-96-5
• EC Number: 218-031-5
• MDL Number: MFCD00007537
• Beilstein Number: 4035923
• PubChem SID: 162244172; 24850773
• PubChem CID: 5167273

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: ~165 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3Si(CH2)3SO3Na

DETAILS

Sigma Aldrich - 178837

Application
Internal NMR standard for use with D2O
Packaging
1, 5 g in glass bottle