ChemSpider 2D Image | 5-Tosyl-1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododecine-4-carboxylic acid methyl ester | C24H23NO4S

5-Tosyl-1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododecine-4-carboxylic acid methyl ester

  • Molecular FormulaC24H23NO4S
  • Average mass421.509 Da
  • Monoisotopic mass421.134766 Da
  • ChemSpider ID25942272

More details:

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

5-[(4-Méthylphényl)sulfonyl]-1,2,9,10-tétradéhydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododécine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Benzazacyclododecine-4-carboxylic acid, 1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
5-Tosyl-1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododecine-4-carboxylic acid methyl ester
Methyl 5-[(4-methylphenyl)sulfonyl]-1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododecine-4-carboxylate [ACD/IUPAC Name]
Methyl-5-[(4-methylphenyl)sulfonyl]-1,2,9,10-tetradehydro-3,4,5,6,7,8-hexahydro-5-benzazacyclododecin-4-carboxylat [German] [ACD/IUPAC 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: 595.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.2±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4274.04
ACD/KOC (pH 5.5): 13821.26
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4274.04
ACD/KOC (pH 7.4): 13821.26
Polar Surface Area: 72 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 321.9±5.0 cm3

Click to predict properties on the Chemicalize site


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