ChemSpider 2D Image | 6-Bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate | C21H19BrN2O5S

6-Bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

  • Molecular FormulaC21H19BrN2O5S
  • Average mass491.355 Da
  • Monoisotopic mass490.019806 Da
  • ChemSpider ID28667159
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3S,5'R)-2-Oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate de 6-bromo-1,1-dioxydo-3,4-dihydro-2H-thiochromén-4-yle [French] [ACD/IUPAC Name]
6-Brom-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl-(3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylat [German] [ACD/IUPAC Name]
6-Bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate [ACD/IUPAC Name]
Spiro[3H-indole-3,3'-pyrrolidine]-5'-carboxylic acid, 1,2-dihydro-2-oxo-, 6-bromo-3,4-dihydro-1,1-dioxido-2H-1-benzothiopyran-4-yl ester, (3S,5'R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 703.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.3±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.10
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 11.47
ACD/KOC (pH 7.4): 175.25
Polar Surface Area: 110 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 288.5±5.0 cm3

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