ChemSpider 2D Image | N-{(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(E)-(2,2-dihydroxyethylidene)amino]-1-hydroxy-1-propen-2-yl}-5,5-dihydroxy-4-pentenamide | C17H21BrN2O6S

N-{(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(E)-(2,2-dihydroxyethylidene)amino]-1-hydroxy-1-propen-2-yl}-5,5-dihydroxy-4-pentenamide

  • Molecular FormulaC17H21BrN2O6S
  • Average mass461.327 Da
  • Monoisotopic mass460.030365 Da
  • ChemSpider ID95684366

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pentenamide, N-[(E)-1-[[[(4-bromophenyl)methyl]thio]methyl]-2-[[(1E)-2,2-dihydroxyethylidene]amino]-2-hydroxyethenyl]-5,5-dihydroxy- [ACD/Index Name]
N-{(1E)-3-[(4-Brombenzyl)sulfanyl]-1-[(E)-(2,2-dihydroxyethyliden)amino]-1-hydroxy-1-propen-2-yl}-5,5-dihydroxy-4-pentenamid [German] [ACD/IUPAC Name]
N-{(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(E)-(2,2-dihydroxyethylidene)amino]-1-hydroxy-1-propen-2-yl}-5,5-dihydroxy-4-pentenamide [ACD/IUPAC Name]
N-{(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(E)-(2,2-dihydroxyéthylidène)amino]-1-hydroxy-1-propén-2-yl}-5,5-dihydroxy-4-penténamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 419.4±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 104.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 9.98
ACD/KOC (pH 5.5): 173.56
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 193.83
Polar Surface Area: 168 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 297.9±7.0 cm3

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