3-(trimethylsilyl)propane-1-sulfonic acid

• ChemBase ID: 127195
• Molecular Formular: C6H16O3SSi
• Molecular Mass: 196.33994
• Monoisotopic Mass: 196.0589419
• SMILES: C[Si](C)(C)CCCS(=O)(=O)O
• Canonical SMILES: C[Si](CCCS(=O)(=O)O)(C)C
• InChI: InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)
• InChIKey: TVZRAEYQIKYCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethylsilyl)propane-1-sulfonic acid
• IUPAC Systematic name: 3-(Trimethylsilyl)propane-1-sulfonic acid
• IUPAC Traditional name: dss (nmr standard)
• Synonyms: DSS (NMR standard)

Database IDs

• CAS Number: 18173-90-5
• PubChem SID: 162221517
• PubChem CID: 74873
• Chemspider ID: 67437
• Wikipedia Title: DSS_(NMR_standard)

CALCULATED PROPERTIES

• Acid pKa: -0.7769011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3070581
• LogD (pH = 7.4): -1.3070995
• Log P: 0.9567
• Molar Refractivity: 41.7973 cm^3
• Polarizability: 19.39902 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White solid
• Boiling Point: 120°C