ChemSpider 2D Image | 2-[(4-Cyanobenzyl)sulfanyl]-3-[4-(2-{4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propanoic acid | C26H25NO6S2

2-[(4-Cyanobenzyl)sulfanyl]-3-[4-(2-{4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propanoic acid

  • Molecular FormulaC26H25NO6S2
  • Average mass511.610 Da
  • Monoisotopic mass511.112335 Da
  • ChemSpider ID9960231

More details:

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

2-[(4-Cyanbenzyl)sulfanyl]-3-[4-(2-{4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propansäure [German] [ACD/IUPAC Name]
2-[(4-Cyanobenzyl)sulfanyl]-3-[4-(2-{4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propanoic acid [ACD/IUPAC Name]
Acide 2-[(4-cyanobenzyl)sulfanyl]-3-[4-(2-{4-[(méthylsulfonyl)oxy]phénoxy}éthyl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(4-cyanophenyl)methyl]thio]-4-[2-[4-[(methylsulfonyl)oxy]phenoxy]ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 401.2±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 30.39
ACD/KOC (pH 5.5): 113.84
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 147 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 371.9±5.0 cm3

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