ChemSpider 2D Image | Methyl 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-3-[4-(methylsulfanyl)phenyl]propanoate | C21H18O5S

Methyl 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-3-[4-(methylsulfanyl)phenyl]propanoate

  • Molecular FormulaC21H18O5S
  • Average mass382.430 Da
  • Monoisotopic mass382.087494 Da
  • ChemSpider ID32512261

More details:

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

2-Naphthalenepropanoic acid, 1,4-dihydro-3-hydroxy-β-[4-(methylthio)phenyl]-1,4-dioxo-, methyl ester [ACD/Index Name]
3-(3-Hydroxy-1,4-dioxo-1,4-dihydro-2-naphtalényl)-3-[4-(méthylsulfanyl)phényl]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-3-[4-(methylsulfanyl)phenyl]propanoate [ACD/IUPAC Name]
Methyl-3-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-3-[4-(methylsulfanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
1630865-05-2 [RN]
methyl 3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-(4-(methylthio)phenyl)propanoate
MolPort-035-701-898

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 19.09
    ACD/KOC (pH 5.5): 127.86
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.40
    Polar Surface Area: 106 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 279.4±5.0 cm3

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