ChemSpider 2D Image | 2-(2-{(Z)-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}phenoxy)ethyl 4-methylbenzenesulfonate | C27H27N3O5S

2-(2-{(Z)-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}phenoxy)ethyl 4-methylbenzenesulfonate

  • Molecular FormulaC27H27N3O5S
  • Average mass505.585 Da
  • Monoisotopic mass505.167145 Da
  • ChemSpider ID30655062

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-{(Z)-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}phenoxy)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(2-{(Z)-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}phenoxy)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[[(1Z)-[2-[2-[[(4-methylphenyl)sulfonyl]oxy]ethoxy]phenyl]methylene]amino]-2-phenyl- [ACD/Index Name]
4-Méthylbenzènesulfonate de 2-(2-{(Z)-[(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)imino]méthyl}phénoxy)éthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.9±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 140.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 27.35
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 74.25
ACD/KOC (pH 7.4): 536.60
Polar Surface Area: 97 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 406.9±7.0 cm3

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