ChemSpider 2D Image | Ethyl 2,4-dimethyl-5-{2-[(N-{[3-(trifluoromethyl)phenyl]sulfonyl}-beta-alanyl)oxy]propanoyl}-1H-pyrrole-3-carboxylate | C22H25F3N2O7S

Ethyl 2,4-dimethyl-5-{2-[(N-{[3-(trifluoromethyl)phenyl]sulfonyl}-β-alanyl)oxy]propanoyl}-1H-pyrrole-3-carboxylate

  • Molecular FormulaC22H25F3N2O7S
  • Average mass518.503 Da
  • Monoisotopic mass518.133484 Da
  • ChemSpider ID4019290

More details:

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

1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-5-[1-oxo-2-[1-oxo-3-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]propoxy]propyl]-, ethyl ester [ACD/Index Name]
2,4-Diméthyl-5-{2-[(N-{[3-(trifluorométhyl)phényl]sulfonyl}-β-alanyl)oxy]propanoyl}-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,4-dimethyl-5-{2-[(N-{[3-(trifluoromethyl)phenyl]sulfonyl}-β-alanyl)oxy]propanoyl}-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-2,4-dimethyl-5-{2-[(N-{[3-(trifluormethyl)phenyl]sulfonyl}-β-alanyl)oxy]propanoyl}-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.1±34.3 °C
Index of Refraction: 1.523
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1308.34
ACD/KOC (pH 5.5): 5923.00
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1303.40
ACD/KOC (pH 7.4): 5900.64
Polar Surface Area: 140 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 384.6±3.0 cm3

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