ChemSpider 2D Image | Methyl 3-[4-(methylsulfanyl)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoate | C26H22O7S

Methyl 3-[4-(methylsulfanyl)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoate

  • Molecular FormulaC26H22O7S
  • Average mass478.514 Da
  • Monoisotopic mass478.108612 Da
  • ChemSpider ID30717539

More details:

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

3-[4-(Méthylsulfanyl)phényl]-3-(5,6,7-trihydroxy-4-oxo-2-phényl-4H-chromén-8-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-8-propanoic acid, 5,6,7-trihydroxy-β-[4-(methylthio)phenyl]-4-oxo-2-phenyl-, methyl ester [ACD/Index Name]
Methyl 3-[4-(methylsulfanyl)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoate [ACD/IUPAC Name]
Methyl-3-[4-(methylsulfanyl)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoat [German] [ACD/IUPAC Name]
1574338-90-1 [RN]
methyl 3-(4-(methylthio)phenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenyl-4H-chromen-8-yl)propanoate
methyl 3-(4-methylsulfanylphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
MolPort-029-885-703

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 742.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.1±3.0 kJ/mol
    Flash Point: 402.7±32.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 127.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3414.67
    ACD/KOC (pH 5.5): 11282.97
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 273.36
    ACD/KOC (pH 7.4): 903.24
    Polar Surface Area: 139 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 79.8±5.0 dyne/cm
    Molar Volume: 323.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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