ChemSpider 2D Image | 2-[(3,4-Dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid | C27H25Cl2N3O3S

2-[(3,4-Dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid

  • Molecular FormulaC27H25Cl2N3O3S
  • Average mass542.477 Da
  • Monoisotopic mass541.099365 Da
  • ChemSpider ID26328321

More details:

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

2-[(3,4-Dichlorbenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethinyl}benzoesäure [German] [ACD/IUPAC Name]
2-[(3,4-Dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid [ACD/IUPAC Name]
Acide 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(méthylamino)éthyl]glycyl}amino)phényl]éthynyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(3,4-dichlorophenyl)methyl]thio]-4-[2-[3-[[2-[[2-(methylamino)ethyl]amino]acetyl]amino]phenyl]ethynyl]- [ACD/Index Name]
NXW

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

Density: 1.4±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 408.9±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 24.76
ACD/KOC (pH 5.5): 65.99
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 26.56
ACD/KOC (pH 7.4): 70.78
Polar Surface Area: 116 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 387.0±5.0 cm3

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