trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane

• ChemBase ID: 146044
• Molecular Formular: C12H16O2SSi
• Molecular Mass: 252.40474
• Monoisotopic Mass: 252.06402728
• SMILES: Cc1ccc(cc1)S(=O)(=O)C#C[Si](C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H16O2SSi/c1-11-5-7-12(8-6-11)15(13,14)9-10-16(2,3)4/h5-8H,1-4H3
• InChIKey: MMUNNGUGQXEUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane
• IUPAC Traditional name: trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane
• Synonyms: 1-(p-Toluenesulfonyl)-2-(trimethylsilyl)acetylene; 2-(Trimethylsilyl)ethynyl p-tolyl sulfone; p-Tolyl [2-(trimethylsilyl)ethynyl] sulfone; 1-(对甲苯磺酰基)-2-(三甲基甲硅烷基)乙炔; 2-(三甲基甲硅烷基)乙炔基对甲苯基砜; 对甲苯基[2-(三甲基甲硅烷基)乙炔基]砜

Database IDs

• CAS Number: 34452-56-7
• MDL Number: MFCD00192508
• Beilstein Number: 2650368
• PubChem SID: 24866490; 24889308; 162240243
• PubChem CID: 5075769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7673
• LogD (pH = 7.4): 3.7673
• Log P: 3.7673
• Molar Refractivity: 61.0044 cm^3
• Polarizability: 27.268057 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN); 98%
• Grade: purum
• Linear Formula: (CH3)3SiC≡CSO2C6H4CH3

DETAILS

Sigma Aldrich - 423343

Packaging
5 g in glass bottle

Sigma Aldrich - 90135

Other Notes
Powerful Michael acceptor for vinylations1,2; Sterically hindered dipolarophile for cycloadditions3,4