ChemSpider 2D Image | 3,11-Bis[(4-methylphenyl)sulfonyl]-3,7,11,15-tetraazatricyclo[11.3.1.1~5,9~]octadeca-1(17),5(18),6,8,13,15-hexaene | C28H28N4O4S2

3,11-Bis[(4-methylphenyl)sulfonyl]-3,7,11,15-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene

  • Molecular FormulaC28H28N4O4S2
  • Average mass548.676 Da
  • Monoisotopic mass548.155212 Da
  • ChemSpider ID4401967

More details:

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

3,11-Bis[(4-methylphenyl)sulfonyl]-3,7,11,15-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen [German] [ACD/IUPAC Name]
3,11-Bis[(4-methylphenyl)sulfonyl]-3,7,11,15-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene [ACD/IUPAC Name]
3,11-Bis[(4-méthylphényl)sulfonyl]-3,7,11,15-tétraazatricyclo[11.3.1.15,9]octadéca-1(17),5(18),6,8,13,15-hexaène [French] [ACD/IUPAC Name]
3,7,11,15-Tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaene, 3,11-bis[(4-methylphenyl)sulfonyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 772.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 420.8±35.7 °C
Index of Refraction: 1.634
Molar Refractivity: 147.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 964.99
ACD/KOC (pH 5.5): 4687.40
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1020.46
ACD/KOC (pH 7.4): 4956.87
Polar Surface Area: 117 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 412.7±3.0 cm3

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