ChemSpider 2D Image | (3S,4R,6S)-6-(1,3-Benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]-4-(phenylsulfanyl)-3-piperidinecarboxylic acid | C26H25NO6S2

(3S,4R,6S)-6-(1,3-Benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]-4-(phenylsulfanyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC26H25NO6S2
  • Average mass511.610 Da
  • Monoisotopic mass511.112335 Da
  • ChemSpider ID129189032

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,4R,6S)-6-(1,3-Benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]-4-(phenylsulfanyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4R,6S)-6-(1,3-Benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]-4-(phenylsulfanyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 6-(1,3-benzodioxol-5-yl)-1-[(4-methylphenyl)sulfonyl]-4-(phenylthio)-, (3S,4R,6S)- [ACD/Index Name]
Acide (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-[(4-méthylphényl)sulfonyl]-4-(phénylsulfanyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4472680/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 709.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.9±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 76.96
ACD/KOC (pH 5.5): 255.45
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 5.55
Polar Surface Area: 127 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 348.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement