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Search term: LOMMPXLFBTZENJ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-{[(1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile | C17H12F3NO4S

3-{[(1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

  • Molecular FormulaC17H12F3NO4S
  • Average mass383.342 Da
  • Monoisotopic mass383.043915 Da
  • ChemSpider ID59053536
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3-{[(1S,2S,3R)-2,3-Difluor-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorbenzonitril [German] [ACD/IUPAC Name]
3-{[(1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile [ACD/IUPAC Name]
3-{[(1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-(méthylsulfonyl)-2,3-dihydro-1H-indén-4-yl]oxy}-5-fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[[(1S,2S,3R)-2,3-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl]oxy]-5-fluoro- [ACD/Index Name]
1672668-24-4 [RN]
PT2977

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

Density: 1.6±0.1 g/cm3
Boiling Point: 505.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 136.52
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.51
Polar Surface Area: 96 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 244.7±5.0 cm3

Click to predict properties on the Chemicalize site






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