ChemSpider 2D Image | 1-(8-{3-[(3,4-Dimethylphenyl)sulfonyl]propanoyl}-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-3-methyl-1-butanone | C32H47N3O4S

1-(8-{3-[(3,4-Dimethylphenyl)sulfonyl]propanoyl}-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-3-methyl-1-butanone

  • Molecular FormulaC32H47N3O4S
  • Average mass569.798 Da
  • Monoisotopic mass569.328735 Da
  • ChemSpider ID114678754

More details:

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

1-(8-{3-[(3,4-Dimethylphenyl)sulfonyl]propanoyl}-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-(8-{3-[(3,4-Dimethylphenyl)sulfonyl]propanoyl}-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl)-3-methyl-1-butanone [ACD/IUPAC Name]
1-(8-{3-[(3,4-Diméthylphényl)sulfonyl]propanoyl}-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl)-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[8-[3-[(3,4-dimethylphenyl)sulfonyl]-1-oxopropyl]-2,3,4,5,6,7,8,9-octahydro-5-(2-methylpropyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]-3-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 778.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 424.8±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 9.93
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 90.74
ACD/KOC (pH 7.4): 454.92
Polar Surface Area: 86 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 516.7±3.0 cm3

Click to predict properties on the Chemicalize site


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