trimethylsilyl 2-methylprop-2-ene-1-sulfinate

• ChemBase ID: 157556
• Molecular Formular: C7H16O2SSi
• Molecular Mass: 192.35124
• Monoisotopic Mass: 192.06402728
• SMILES: CC(=C)CS(=O)O[Si](C)(C)C
• Canonical SMILES: CC(=C)CS(=O)O[Si](C)(C)C
• InChI: InChI=1S/C7H16O2SSi/c1-7(2)6-10(8)9-11(3,4)5/h1,6H2,2-5H3
• InChIKey: AVMZLLSHIFLNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2-methylprop-2-ene-1-sulfinate
• IUPAC Traditional name: trimethylsilyl 2-methylprop-2-ene-1-sulfinate
• Synonyms: 2-Methyl-2-propenesulfinic acid trimethylsilyl ester; Trimethylsilyl 2-methyl-2-propenesulfinate; Trimethylsilyl methallylsulfinate

Database IDs

• CAS Number: 723336-86-5
• MDL Number: MFCD18783101
• Beilstein Number: 9043766
• PubChem SID: 162251693
• PubChem CID: 71312539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4783
• LogD (pH = 7.4): 2.4783
• Log P: 2.4783
• Molar Refractivity: 45.1966 cm^3
• Polarizability: 20.62879 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Grade: for GC derivatization
• Empirical Formula (Hill Notation): C7H16O2SSi