ChemSpider 2D Image | (5Z)-6-[(2R,3R)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid | C22H30ClNO4S

(5Z)-6-[(2R,3R)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid

  • Molecular FormulaC22H30ClNO4S
  • Average mass439.996 Da
  • Monoisotopic mass439.158417 Da
  • ChemSpider ID128925574

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(5Z)-6-[(2R,3R)-3-({[(4-Chlor-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexensäure [German] [ACD/IUPAC Name]
(5Z)-6-[(2R,3R)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid [ACD/IUPAC Name]
5-Hexenoic acid, 6-[(2R,3R)-3-[[[(4-chloro-2-methylphenyl)sulfonyl]amino]methyl]bicyclo[2.2.2]oct-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-6-[(2R,3R)-3-({[(4-chloro-2-méthylphényl)sulfonyl]amino}méthyl)bicyclo[2.2.2]oct-2-yl]-5-hexénoïque [French] [ACD/IUPAC Name]
216158-34-8 [RN]
ONO-8711

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.8±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1006.48
ACD/KOC (pH 5.5): 2880.38
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 16.07
ACD/KOC (pH 7.4): 46.00
Polar Surface Area: 92 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 347.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement