ChemSpider 2D Image | 3-[(1R,3R)-3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one | C22H16Cl2O4S

3-[(1R,3R)-3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC22H16Cl2O4S
  • Average mass447.331 Da
  • Monoisotopic mass446.014648 Da
  • ChemSpider ID34990196

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 3-[(1R,3R)-3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- [ACD/Index Name]
3-[(1R,3R)-3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[(1R,3R)-3-(4-Chlorophényl)-1-(5-chloro-2-thiényl)-3-hydroxypropyl]-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[(1R,3R)-3-(4-Chlorphenyl)-1-(5-chlor-2-thienyl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
22619-35-8 [RN]
245-132-1 [EINECS]
Tioclomarol
UNII-E5B7C16LFK

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

Density: 1.5±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.701
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 577.63
ACD/KOC (pH 5.5): 1670.34
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 9.96
ACD/KOC (pH 7.4): 28.81
Polar Surface Area: 95 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 294.5±3.0 cm3

Click to predict properties on the Chemicalize site


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