ChemSpider 2D Image | {(1S,2R,3S,5R)-3-[Dimethyl(phenyl)silyl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}methyl 4-methylbenzenesulfonate | C25H34O3SSi

{(1S,2R,3S,5R)-3-[Dimethyl(phenyl)silyl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}methyl 4-methylbenzenesulfonate

  • Molecular FormulaC25H34O3SSi
  • Average mass442.686 Da
  • Monoisotopic mass442.199799 Da
  • ChemSpider ID30653839

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{(1S,2R,3S,5R)-3-[Dimethyl(phenyl)silyl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
{(1S,2R,3S,5R)-3-[Dimethyl(phenyl)silyl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de {(1S,2R,3S,5R)-3-[diméthyl(phényl)silyl]-6,6-diméthylbicyclo[3.1.1]hept-2-yl}méthyle [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-2-methanol, 3-(dimethylphenylsilyl)-6,6-dimethyl-, 4-methylbenzenesulfonate, (1S,2R,3S,5R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 533.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 276.7±22.6 °C
Index of Refraction: 1.568
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 564388.13
ACD/KOC (pH 5.5): 455564.91
ACD/LogD (pH 7.4): 7.87
ACD/BCF (pH 7.4): 564388.13
ACD/KOC (pH 7.4): 455564.91
Polar Surface Area: 52 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 387.6±5.0 cm3

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