ChemSpider 2D Image | (1S,6R,7S,11S,12R)-12-Methyl-11-(phenylsulfonyl)-2-azatricyclo[5.3.3.0~1,6~]tridecan-9-one | C19H25NO3S

(1S,6R,7S,11S,12R)-12-Methyl-11-(phenylsulfonyl)-2-azatricyclo[5.3.3.01,6]tridecan-9-one

  • Molecular FormulaC19H25NO3S
  • Average mass347.472 Da
  • Monoisotopic mass347.155518 Da
  • ChemSpider ID30659242

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,6R,7S,11S,12R)-12-Methyl-11-(phenylsulfonyl)-2-azatricyclo[5.3.3.01,6]tridecan-9-on [German] [ACD/IUPAC Name]
(1S,6R,7S,11S,12R)-12-Methyl-11-(phenylsulfonyl)-2-azatricyclo[5.3.3.01,6]tridecan-9-one [ACD/IUPAC Name]
(1S,6R,7S,11S,12R)-12-Méthyl-11-(phénylsulfonyl)-2-azatricyclo[5.3.3.01,6]tridécan-9-one [French] [ACD/IUPAC Name]
1H-5,8a-Propanoquinolin-7(8H)-one, hexahydro-10-methyl-9-(phenylsulfonyl)-, (4aR,5S,8aS,9S,10R)- [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: 552.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.8±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 19.53
Polar Surface Area: 72 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 273.4±5.0 cm3

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