ChemSpider 2D Image | UNII:20AAL4HQYG | C28H36O8S2

UNII:20AAL4HQYG

  • Molecular FormulaC28H36O8S2
  • Average mass564.711 Da
  • Monoisotopic mass564.185181 Da
  • ChemSpider ID52083285

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 5 defined stereocentres

More details:

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

[(2R,3E)-3-(4-{(E)-[7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-yliden]methyl}benzyliden)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methansulfonsäure [German] [ACD/IUPAC Name]
[(2R,3E)-3-(4-{(E)-[7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl}benzylidene)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methanesulfonic acid [ACD/IUPAC Name]
Acide [(2R,3E)-3-(4-{(E)-[7,7-diméthyl-3-oxo-4-(sulfométhyl)bicyclo[2.2.1]hept-2-ylidène]méthyl}benzylidène)-2-hydroxy-7,7-diméthylbicyclo[2.2.1]hept-1-yl]méthanesulfonique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3-[[4-[(E)-[(3R)-3-hydroxy-7,7-dimethyl-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl]phenyl]methylene]-7,7-dimethyl-2-oxo-, (3E)- [ACD/Index Name]
UNII:20AAL4HQYG
2-HYDROXYECAMSULE, EXO-
954418-00-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -4.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 395.6±3.0 cm3

Click to predict properties on the Chemicalize site


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