ChemSpider 2D Image | (4beta,8alpha,9R)-Cinchonan-9-yl 4-methylbenzenesulfonate | C26H28N2O3S

(4β,8α,9R)-Cinchonan-9-yl 4-methylbenzenesulfonate

  • Molecular FormulaC26H28N2O3S
  • Average mass448.577 Da
  • Monoisotopic mass448.182068 Da
  • ChemSpider ID30654334

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4β,8α,9R)-Cinchonan-9-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(4β,8α,9R)-Cinchonan-9-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de (4β,8α,9R)-cinchonan-9-yle [French] [ACD/IUPAC Name]
Cinchonan-9-ol, 4-methylbenzenesulfonate (ester), (4β,8α,9R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.3±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 6.88
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 46.90
ACD/KOC (pH 7.4): 220.28
Polar Surface Area: 68 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 346.8±5.0 cm3

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