ChemSpider 2D Image | (5R)-2-[(2-Chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxy-2-cyclohexen-1-one | C23H22Cl3NO3S

(5R)-2-[(2-Chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxy-2-cyclohexen-1-one

  • Molecular FormulaC23H22Cl3NO3S
  • Average mass498.850 Da
  • Monoisotopic mass497.038605 Da
  • ChemSpider ID35034539
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-2-[(2-Chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxy-2-cyclohexen-1-one [ACD/IUPAC Name]
(5R)-2-[(2-Chlorophényl)sulfanyl]-5-[2,6-dichloro-3-(tétrahydro-2H-pyran-4-ylamino)phényl]-3-hydroxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(5r)-2-[(2-Chlorophenyl)sulfanyl]-5-[2,6-Dichloro-3-(Tetrahydro-2h-Pyran-4-Ylamino)phenyl]-3-Hydroxycyclohex-2-En-1-One
(5R)-2-[(2-Chlorphenyl)sulfanyl]-5-[2,6-dichlor-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2-[(2-chlorophenyl)thio]-5-[2,6-dichloro-3-[(tetrahydro-2H-pyran-4-yl)amino]phenyl]-3-hydroxy-, (5R)- [ACD/Index Name]
W13

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 331.2±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 65.67
ACD/KOC (pH 5.5): 152.89
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 11.81
Polar Surface Area: 84 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 340.2±5.0 cm3

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