ChemSpider 2D Image | {3-[(1R)-1-[({(2S)-1-[(3,4-Dichlorophenyl)sulfonyl]-2-piperidinyl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | C31H33Cl2NO9S

{3-[(1R)-1-[({(2S)-1-[(3,4-Dichlorophenyl)sulfonyl]-2-piperidinyl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid

  • Molecular FormulaC31H33Cl2NO9S
  • Average mass666.566 Da
  • Monoisotopic mass665.125305 Da
  • ChemSpider ID28511741
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{3-[(1R)-1-[({(2S)-1-[(3,4-Dichlorophenyl)sulfonyl]-2-piperidinyl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid [ACD/IUPAC Name]
{3-[(1R)-1-[({(2S)-1-[(3,4-Dichlorphenyl)sulfonyl]-2-piperidinyl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[(3,4-dichlorophenyl)sulfonyl]-, (1R)-1-[3-(carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl ester, (2S)- [ACD/Index Name]
Acide {3-[(1R)-1-[({(2S)-1-[(3,4-dichlorophényl)sulfonyl]-2-pipéridinyl}carbonyl)oxy]-3-(3,4-diméthoxyphényl)propyl]phénoxy}acétique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 783.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.8±35.7 °C
Index of Refraction: 1.598
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 139.24
ACD/KOC (pH 5.5): 257.32
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 7.14
ACD/KOC (pH 7.4): 13.19
Polar Surface Area: 137 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 484.6±3.0 cm3

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