ChemSpider 2D Image | 2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(phenylsulfinyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid | C30H31NO5S

2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(phenylsulfinyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid

  • Molecular FormulaC30H31NO5S
  • Average mass517.636 Da
  • Monoisotopic mass517.192322 Da
  • ChemSpider ID8361704

More details:

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

2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(phenylsulfinyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid [ACD/IUPAC Name]
2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(phenylsulfinyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide 2-éthoxy-3-[4-(2-{2-méthyl-5-[4-(phénylsulfinyl)phényl]-1H-pyrrol-1-yl}éthoxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethoxy-4-[2-[2-methyl-5-[4-(phenylsulfinyl)phenyl]-1H-pyrrol-1-yl]ethoxy]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 717.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.5±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 147.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 76.85
ACD/KOC (pH 5.5): 224.71
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 5.99
Polar Surface Area: 97 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 426.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement