ChemSpider 2D Image | 3-(Benzylthio)-4-hydroxy-6-(4-carboxyphenyl)pyran-2-one | C19H14O5S

3-(Benzylthio)-4-hydroxy-6-(4-carboxyphenyl)pyran-2-one

  • Molecular FormulaC19H14O5S
  • Average mass354.376 Da
  • Monoisotopic mass354.056183 Da
  • ChemSpider ID20018159

More details:

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

3-(Benzylthio)-4-hydroxy-6-(4-carboxyphenyl)pyran-2-one
4-[3-(Benzylsulfanyl)-4-hydroxy-2-oxo-2H-pyran-6-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[3-(Benzylsulfanyl)-4-hydroxy-2-oxo-2H-pyran-6-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[3-(benzylsulfanyl)-4-hydroxy-2-oxo-2H-pyran-6-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-hydroxy-2-oxo-3-[(phenylmethyl)thio]-2H-pyran-6-yl]- [ACD/Index Name]
4-(5-Benzylsulfanyl-4-hydroxy-6-oxo-6H-pyran-2-yl)-benzoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 552.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.710
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 12.12
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 240.5±5.0 cm3

Click to predict properties on the Chemicalize site


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