ChemSpider 2D Image | Methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate | C23H22O6S

Methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate

  • Molecular FormulaC23H22O6S
  • Average mass426.482 Da
  • Monoisotopic mass426.113708 Da
  • ChemSpider ID29770542

More details:

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

3-{3-Hydroxy-4-oxo-6-[(phénylsulfanyl)méthyl]-4H-pyran-2-yl}-3-(4-méthoxyphényl)propanoate de méthyle [French] [ACD/IUPAC Name]
4H-Pyran-2-propanoic acid, 3-hydroxy-β-(4-methoxyphenyl)-4-oxo-6-[(phenylthio)methyl]-, methyl ester [ACD/Index Name]
Methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate [ACD/IUPAC Name]
Methyl-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
1435993-08-0 [RN]
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(4-methoxyphenyl)propanoate
METHYL 3-{3-HYDROXY-4-OXO-6-[(PHENYLSULFANYL)METHYL]PYRAN-2-YL}-3-(4-METHOXYPHENYL)PROPANOATE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 622.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 330.0±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.28
    ACD/KOC (pH 5.5): 2324.59
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 221.03
    ACD/KOC (pH 7.4): 1446.18
    Polar Surface Area: 107 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 320.5±5.0 cm3

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