ChemSpider 2D Image | (4Z)-5-({(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol | C17H21BrN2O6S

(4Z)-5-({(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol

  • Molecular FormulaC17H21BrN2O6S
  • Average mass461.327 Da
  • Monoisotopic mass460.030365 Da
  • ChemSpider ID95565272

More details:

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

(4Z)-5-({(1E)-3-[(4-Brombenzyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadien-1,1,5-triol [German] [ACD/IUPAC Name]
(4Z)-5-({(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol [ACD/IUPAC Name]
(4Z)-5-({(1E)-3-[(4-Bromobenzyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propén-2-yl}amino)-1,4-pentadiène-1,1,5-triol [French] [ACD/IUPAC Name]
1,4-Pentadiene-1,1,5-triol, 5-[[(E)-1-[[[(4-bromophenyl)methyl]thio]methyl]-2-[(2,2-dihydroxyethenyl)amino]-2-hydroxyethenyl]amino]-, (4Z)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 816.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 447.9±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.25
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 38.99
Polar Surface Area: 171 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 80.2±3.0 dyne/cm
Molar Volume: 277.1±3.0 cm3

Click to predict properties on the Chemicalize site


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