ChemSpider 2D Image | (1S,2S,6S,7R,8R)-4,4-Dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0~2,6~]undec-7-yl 4-methylbenzenesulfonate (non-preferred name) | C16H20O7S

(1S,2S,6S,7R,8R)-4,4-Dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undec-7-yl 4-methylbenzenesulfonate (non-preferred name)

  • Molecular FormulaC16H20O7S
  • Average mass356.391 Da
  • Monoisotopic mass356.092987 Da
  • ChemSpider ID52564168

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,2S,6S,7R,8R)-4,4-Dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undec-7-yl 4-methylbenzenesulfonate (non-preferred name) [ACD/IUPAC Name]
(1S,2S,6S,7R,8R)-4,4-Dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undec-7-yl-4-methylbenzolsulfonat (non-preferred name) [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de (1S,2S,6S,7R,8R)-4,4-diméthyl-3,5,9,11-tétraoxatricyclo[6.2.1.02,6]undéc-7-yle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 250.9±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.07
ACD/KOC (pH 5.5): 728.89
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.07
ACD/KOC (pH 7.4): 728.89
Polar Surface Area: 89 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 250.9±5.0 cm3

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