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Search term: SRJIECKMPIRMJJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 9-Benzyl-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecane | C31H39N3O4S2

9-Benzyl-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecane

  • Molecular FormulaC31H39N3O4S2
  • Average mass581.789 Da
  • Monoisotopic mass581.238220 Da
  • ChemSpider ID409892

More details:

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

1,5,9-Triazacyclododecane, 3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-3-methylen-1,5-bis[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecan [German] [ACD/IUPAC Name]
9-Benzyl-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-1,5,9-triazacyclododecane [ACD/IUPAC Name]
9-Benzyl-3-méthylène-1,5-bis[(4-méthylphényl)sulfonyl]-1,5,9-triazacyclododécane [French] [ACD/IUPAC Name]
1,5,9-Triazacyclododecane,3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(phenylmethyl)-
182316-44-5 [RN]
9-Benzyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
9-Benzyl-3-methylene-1,5-di-p-toluenesulfonyl-1,5,9-triazacyclododecane
9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
CADA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS046320 [DBID]
AIDS-046320 [DBID]
AIDS188761 [DBID]
AIDS-188761 [DBID]
AIDS224398 [DBID]
AIDS-224398 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 706.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 380.9±35.7 °C
Index of Refraction: 1.640
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 60.16
ACD/KOC (pH 5.5): 136.70
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 3071.36
ACD/KOC (pH 7.4): 6978.44
Polar Surface Area: 95 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 452.9±5.0 cm3

Click to predict properties on the Chemicalize site


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