ChemSpider 2D Image | (1R,2S,5S,9R)-4-(3-Chloropropyl)-10-(phenylsulfonyl)-4,10-diazapentacyclo[7.7.0.0~1,5~.0~2,9~.0~11,16~]hexadeca-6,11,13,15-tetraen-3-one | C23H21ClN2O3S

(1R,2S,5S,9R)-4-(3-Chloropropyl)-10-(phenylsulfonyl)-4,10-diazapentacyclo[7.7.0.01,5.02,9.011,16]hexadeca-6,11,13,15-tetraen-3-one

  • Molecular FormulaC23H21ClN2O3S
  • Average mass440.942 Da
  • Monoisotopic mass440.096130 Da
  • ChemSpider ID30659021

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5S,9R)-4-(3-Chloropropyl)-10-(phenylsulfonyl)-4,10-diazapentacyclo[7.7.0.01,5.02,9.011,16]hexadeca-6,11,13,15-tetraen-3-one [ACD/IUPAC Name]
(1R,2S,5S,9R)-4-(3-Chloropropyl)-10-(phénylsulfonyl)-4,10-diazapentacyclo[7.7.0.01,5.02,9.011,16]hexadéca-6,11,13,15-tétraén-3-one [French] [ACD/IUPAC Name]
(1R,2S,5S,9R)-4-(3-Chlorpropyl)-10-(phenylsulfonyl)-4,10-diazapentacyclo[7.7.0.01,5.02,9.011,16]hexadeca-6,11,13,15-tetraen-3-on [German] [ACD/IUPAC Name]
4H-1,3b-[1]Propenopyrrolo[3',4':2,3]cycloprop[1,2-b]indol-3(3aH)-one, 2-(3-chloropropyl)-1,2-dihydro-4-(phenylsulfonyl)-, (1S,3aS,3bR,8bR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 648.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.2±34.3 °C
Index of Refraction: 1.730
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.32
ACD/KOC (pH 5.5): 1697.68
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.32
ACD/KOC (pH 7.4): 1697.68
Polar Surface Area: 66 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 289.6±5.0 cm3

Click to predict properties on the Chemicalize site


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