ChemSpider 2D Image | [(3E,4R)-3-(4-{(E)-[(1S)-7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl}benzylidene)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid | C28H34O8S2

[(3E,4R)-3-(4-{(E)-[(1S)-7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl}benzylidene)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid

  • Molecular FormulaC28H34O8S2
  • Average mass562.695 Da
  • Monoisotopic mass562.169495 Da
  • ChemSpider ID34992290

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3E,4R)-3-(4-{(E)-[(1S)-7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-yliden]methyl}benzyliden)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methansulfonsäure [German] [ACD/IUPAC Name]
[(3E,4R)-3-(4-{(E)-[(1S)-7,7-Dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl}benzylidene)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid [ACD/IUPAC Name]
Acide [(3E,4R)-3-(4-{(E)-[(1S)-7,7-diméthyl-3-oxo-4-(sulfométhyl)bicyclo[2.2.1]hept-2-ylidène]méthyl}benzylidène)-7,7-diméthyl-2-oxobicyclo[2.2.1]hept-1-yl]méthanesulfonique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3,3'-[1,4-phenylenedi(E)methylidyne]bis[7,7-dimethyl-2-oxo-, (3E,4S)- [ACD/Index Name]
92761-26-7 [RN]
Ecamsule [INN] [Wiki]
UNII-M94R1PM439

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: 1.631
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -4.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 395.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement