ChemSpider 2D Image | [(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-{(2S)-3-methyl-1-[(~2~H_7_)-2-propanylsulfonyl]-2-butanyl}-2-oxo-3-piperidinyl]acetic acid | C28H28D7Cl2NO5S

[(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-{(2S)-3-methyl-1-[(2H7)-2-propanylsulfonyl]-2-butanyl}-2-oxo-3-piperidinyl]acetic acid

  • Molecular FormulaC28H28D7Cl2NO5S
  • Average mass575.595 Da
  • Monoisotopic mass574.205261 Da
  • ChemSpider ID115009193

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-{(2S)-3-methyl-1-[(2H7)-2-propanylsulfonyl]-2-butanyl}-2-oxo-3-piperidinyl]acetic acid [ACD/IUPAC Name]
[(3R,5R,6S)-5-(3-Chlorphenyl)-6-(4-chlorphenyl)-3-methyl-1-{(2S)-3-methyl-1-[(2H7)-2-propanylsulfonyl]-2-butanyl}-2-oxo-3-piperidinyl]essigsäure [German] [ACD/IUPAC Name]
3-Piperidineacetic acid, 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-2-methyl-1-[[[1-(methyl-d3)ethyl-1,2,2,2-d4]sulfonyl]methyl]propyl]-2-oxo-, (3R,5R,6S)- [ACD/Index Name]
Acide [(3R,5R,6S)-5-(3-chlorophényl)-6-(4-chlorophényl)-3-méthyl-1-{(2S)-3-méthyl-1-[(2H7)-2-propanylsulfonyl]-2-butanyl}-2-oxo-3-pipéridinyl]acétique [French] [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: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 508.39
ACD/KOC (pH 5.5): 1340.88
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 21.96
Polar Surface Area: 100 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 453.3±3.0 cm3

Click to predict properties on the Chemicalize site


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