sodium 2-(trimethylsilyl)ethane-1-sulfonate

• ChemBase ID: 151161
• Molecular Formular: C5H13NaO3SSi
• Molecular Mass: 204.29519
• Monoisotopic Mass: 204.02523609
• SMILES: C[Si](C)(C)CCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: C[Si](CCS(=O)(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C5H14O3SSi.Na/c1-10(2,3)5-4-9(6,7)8;/h4-5H2,1-3H3,(H,6,7,8);/q;+1/p-1
• InChIKey: ASHUMJJXIKNLAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(trimethylsilyl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(trimethylsilyl)ethanesulfonate
• Synonyms: 2-(Trimethylsilyl)ethanesulfonic acid sodium salt; 2-(三甲基硅基)乙磺酸 钠盐

Database IDs

• CAS Number: 18143-40-3
• MDL Number: MFCD00012190
• PubChem SID: 24858638; 162245319
• PubChem CID: 23687158

CALCULATED PROPERTIES

• Acid pKa: -0.8876361
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5037675
• LogD (pH = 7.4): -1.5037996
• Log P: 0.76
• Molar Refractivity: 35.9642 cm^3
• Polarizability: 17.460667 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: (CH3)3SiCH2CH2SO3Na

DETAILS

Sigma Aldrich - 307939

Packaging
1, 5 g in glass bottle