ChemSpider 2D Image | (2S)-1-[(1R,7S)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.0~1,5~]dec-4-yl]-2-phenyl-2-(phenylsulfanyl)-4-penten-1-one | C27H31NO3S2

(2S)-1-[(1R,7S)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-2-phenyl-2-(phenylsulfanyl)-4-penten-1-one

  • Molecular FormulaC27H31NO3S2
  • Average mass481.670 Da
  • Monoisotopic mass481.174530 Da
  • ChemSpider ID30658553

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-1-[(1R,7S)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-2-phenyl-2-(phenylsulfanyl)-4-penten-1-on [German] [ACD/IUPAC Name]
(2S)-1-[(1R,7S)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-2-phenyl-2-(phenylsulfanyl)-4-penten-1-one [ACD/IUPAC Name]
(2S)-1-[(1R,7S)-10,10-Diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]-2-phényl-2-(phénylsulfanyl)-4-pentén-1-one [French] [ACD/IUPAC Name]
4-Penten-1-one, 2-phenyl-2-(phenylthio)-1-[(3aR,6S)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-, (2S)- [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: 600.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4540.18
ACD/KOC (pH 5.5): 14431.99
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4540.18
ACD/KOC (pH 7.4): 14431.99
Polar Surface Area: 88 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 371.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement