ChemSpider 2D Image | (1R)-1-[(1R,4S)-4-(2-Methoxy-2-oxoethyl)-1-(phenylsulfonyl)-2-cyclopenten-1-yl]pentyl 3-(trifluoromethyl)benzoate | C27H29F3O6S

(1R)-1-[(1R,4S)-4-(2-Methoxy-2-oxoethyl)-1-(phenylsulfonyl)-2-cyclopenten-1-yl]pentyl 3-(trifluoromethyl)benzoate

  • Molecular FormulaC27H29F3O6S
  • Average mass538.576 Da
  • Monoisotopic mass538.163696 Da
  • ChemSpider ID9493624
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R)-1-[(1R,4S)-4-(2-Methoxy-2-oxoethyl)-1-(phenylsulfonyl)-2-cyclopenten-1-yl]pentyl 3-(trifluoromethyl)benzoate [ACD/IUPAC Name]
(1R)-1-[(1R,4S)-4-(2-Methoxy-2-oxoethyl)-1-(phenylsulfonyl)-2-cyclopenten-1-yl]pentyl-3-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
3-(Trifluorométhyl)benzoate de (1R)-1-[(1R,4S)-4-(2-méthoxy-2-oxoéthyl)-1-(phénylsulfonyl)-2-cyclopentén-1-yl]pentyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(trifluoromethyl)-, (1R)-1-[(1R,4S)-4-(2-methoxy-2-oxoethyl)-1-(phenylsulfonyl)-2-cyclopenten-1-yl]pentyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24571.27
ACD/KOC (pH 5.5): 48334.11
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24571.27
ACD/KOC (pH 7.4): 48334.11
Polar Surface Area: 95 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 426.2±3.0 cm3

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