ChemSpider 2D Image | (3aR,6R,7aS)-7a-(1,3-Benzodioxol-5-yl)-3a-(ethylsulfanyl)-6-methoxy-1-(phenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-1H-indole | C24H27NO5S2

(3aR,6R,7aS)-7a-(1,3-Benzodioxol-5-yl)-3a-(ethylsulfanyl)-6-methoxy-1-(phenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-1H-indole

  • Molecular FormulaC24H27NO5S2
  • Average mass473.605 Da
  • Monoisotopic mass473.133057 Da
  • ChemSpider ID30658580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,6R,7aS)-7a-(1,3-Benzodioxol-5-yl)-3a-(ethylsulfanyl)-6-methoxy-1-(phenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-1H-indol [German] [ACD/IUPAC Name]
(3aR,6R,7aS)-7a-(1,3-Benzodioxol-5-yl)-3a-(ethylsulfanyl)-6-methoxy-1-(phenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-1H-indole [ACD/IUPAC Name]
(3aR,6R,7aS)-7a-(1,3-Benzodioxol-5-yl)-3a-(éthylsulfanyl)-6-méthoxy-1-(phénylsulfonyl)-2,3,3a,6,7,7a-hexahydro-1H-indole [French] [ACD/IUPAC Name]
1H-Indole, 7a-(1,3-benzodioxol-5-yl)-3a-(ethylthio)-2,3,3a,6,7,7a-hexahydro-6-methoxy-1-(phenylsulfonyl)-, (3aR,6R,7aS)- [ACD/Index 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: 602.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.2±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 978.04
ACD/KOC (pH 5.5): 4809.48
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 978.04
ACD/KOC (pH 7.4): 4809.48
Polar Surface Area: 99 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 340.8±5.0 cm3

Click to predict properties on the Chemicalize site


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