ChemSpider 2D Image | 2,2'-({5-[3-(3-{[Bis(1-hydroperoxyvinyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzyl}imino)diacetic acid | C31H32N2O13S

2,2'-({5-[3-(3-{[Bis(1-hydroperoxyvinyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzyl}imino)diacetic acid

  • Molecular FormulaC31H32N2O13S
  • Average mass672.656 Da
  • Monoisotopic mass672.162537 Da
  • ChemSpider ID21241768

More details:

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

2,2'-({5-[3-(3-{[Bis(1-hydroperoxyvinyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzyl}imino)diacetic acid [ACD/IUPAC Name]
2,2'-({5-[3-(3-{[Bis(1-hydroperoxyvinyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzyl}imino)diessigsäure [German] [ACD/IUPAC Name]
Acide 2,2'-({5-[3-(3-{[bis(1-hydroperoxyvinyl)amino]méthyl}-4-hydroxy-5-méthylphényl)-1,1-dioxydo-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-méthylbenzyl}imino)diacétique [French] [ACD/IUPAC Name]
Glycine, N-[[5-[3-[3-[[bis(1-hydroperoxyethenyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl]-N-(carboxymethyl)- [ACD/Index Name]
XO

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

Density: 1.5±0.1 g/cm3
Boiling Point: 919.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.1±3.0 kJ/mol
Flash Point: 509.8±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 164.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.33
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 438.3±3.0 cm3

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