ChemSpider 2D Image | 4-({9-Benzyl-3-methylene-5-[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecan-1-yl}sulfonyl)aniline | C30H38N4O4S2

4-({9-Benzyl-3-methylene-5-[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecan-1-yl}sulfonyl)aniline

  • Molecular FormulaC30H38N4O4S2
  • Average mass582.777 Da
  • Monoisotopic mass582.233459 Da
  • ChemSpider ID58881342

More details:

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

4-({9-Benzyl-3-methylen-5-[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecan-1-yl}sulfonyl)anilin [German] [ACD/IUPAC Name]
4-({9-Benzyl-3-methylene-5-[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecan-1-yl}sulfonyl)aniline [ACD/IUPAC Name]
4-({9-Benzyl-3-méthylène-5-[(4-méthylphényl)sulfonyl]-1,5,9-triazacyclododécan-1-yl}sulfonyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[[3-methylene-5-[(4-methylphenyl)sulfonyl]-9-(phenylmethyl)-1,5,9-triazacyclododec-1-yl]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: 736.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.3±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 14.29
ACD/KOC (pH 5.5): 48.32
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 729.97
ACD/KOC (pH 7.4): 2467.69
Polar Surface Area: 121 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 440.3±5.0 cm3

Click to predict properties on the Chemicalize site


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