ChemSpider 2D Image | (2S)-3-({[3-(Trifluoromethyl)phenoxy]carbonyl}amino)-1,2-propanediyl bis(3,4,5-trihydroxybenzoate) | C25H20F3NO12

(2S)-3-({[3-(Trifluoromethyl)phenoxy]carbonyl}amino)-1,2-propanediyl bis(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC25H20F3NO12
  • Average mass583.421 Da
  • Monoisotopic mass583.093750 Da
  • ChemSpider ID35035658

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-({[3-(Trifluormethyl)phenoxy]carbonyl}amino)-1,2-propandiyl-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(2S)-3-({[3-(Trifluoromethyl)phenoxy]carbonyl}amino)-1,2-propanediyl bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
(2s)-3-({[3-(Trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-Diyl Bis(3,4,5-Trihydroxybenzoate)
Benzoic acid, 3,4,5-trihydroxy-, (1S)-2-[[[3-(trifluoromethyl)phenoxy]carbonyl]amino]-1-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]ethyl ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (2S)-3-({[3-(trifluorométhyl)phénoxy]carbonyl}amino)-1,2-propanediyle [French] [ACD/IUPAC Name]
96P

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

Density: 1.6±0.1 g/cm3
Boiling Point: 887.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.4±3.0 kJ/mol
Flash Point: 490.6±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 129.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 974.68
ACD/KOC (pH 5.5): 4777.45
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 391.08
ACD/KOC (pH 7.4): 1916.91
Polar Surface Area: 212 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 357.9±3.0 cm3

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