ChemSpider 2D Image | {(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(3-oxetanylsulfonyl)-2-butanyl]-2-oxo-3-piperidinyl}acetic acid | C27H31Cl2NO6S

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

  • Molecular FormulaC27H31Cl2NO6S
  • Average mass568.509 Da
  • Monoisotopic mass567.124939 Da
  • ChemSpider ID31131344

  • defined stereocentres - 4 of 4 defined stereocentres

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)-1-(3-oxetanylsulfonyl)-2-butanyl]-2-oxo-3-piperidinyl}acetic acid [ACD/IUPAC Name]
{(3R,5R,6S)-5-(3-Chlorphenyl)-6-(4-chlorphenyl)-3-methyl-1-[(2S)-1-(3-oxetanylsulfonyl)-2-butanyl]-2-oxo-3-piperidinyl}essigsäure [German] [ACD/IUPAC Name]
3-Piperidineacetic acid, 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-[(3-oxetanylsulfonyl)methyl]propyl]-2-oxo-, (3R,5R,6S)- [ACD/Index Name]
Acide {(3R,5R,6S)-5-(3-chlorophényl)-6-(4-chlorophényl)-3-méthyl-1-[(2S)-1-(3-oxétanylsulfonyl)-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: 1.4±0.1 g/cm3
Boiling Point: 771.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 420.3±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 68.50
ACD/KOC (pH 5.5): 319.35
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 5.23
Polar Surface Area: 109 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 403.6±5.0 cm3

Click to predict properties on the Chemicalize site


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