ChemSpider 2D Image | (1S)-1-Phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]sulfanyl}phenyl)acetate | C28H23Cl3O4S

(1S)-1-Phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]sulfanyl}phenyl)acetate

  • Molecular FormulaC28H23Cl3O4S
  • Average mass561.904 Da
  • Monoisotopic mass560.038269 Da
  • ChemSpider ID35034543

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S)-1-Phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]sulfanyl}phenyl)acetate [ACD/IUPAC Name]
(1s)-1-Phenylethyl (4-Chloro-3-{[(4s)-4-(2,6-Dichlorophenyl)-2-Hydroxy-6-Oxocyclohex-1-En-1-Yl]sulfanyl}phenyl)acetate
(1S)-1-Phenylethyl-(4-chlor-3-{[(4S)-4-(2,6-dichlorphenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]sulfanyl}phenyl)acetat [German] [ACD/IUPAC Name]
(4-Chloro-3-{[(4S)-4-(2,6-dichlorophényl)-2-hydroxy-6-oxo-1-cyclohexén-1-yl]sulfanyl}phényl)acétate de (1S)-1-phényléthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-chloro-3-[[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]thio]-, (1S)-1-phenylethyl ester [ACD/Index Name]
W31

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.5±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 755.57
ACD/KOC (pH 5.5): 868.42
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 60.37
ACD/KOC (pH 7.4): 69.39
Polar Surface Area: 89 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 390.6±5.0 cm3

Click to predict properties on the Chemicalize site


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