ChemSpider 2D Image | glucoraphanin | C12H23NO10S3

glucoraphanin

  • Molecular FormulaC12H23NO10S3
  • Average mass437.507 Da
  • Monoisotopic mass437.048401 Da
  • ChemSpider ID29273170

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-S-[(1Z)-5-(Methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1Z)-5-(Methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1Z)-5-(Méthylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
glucoraphanin [Wiki]
β-D-Glucopyranose, 1-S-[(1Z)-5-(methylsulfinyl)-1-[(sulfooxy)imino]pentyl]-1-thio- [ACD/Index Name]
(((Z)-(5-(methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid
(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfinylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
[[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 236 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 83.1±7.0 dyne/cm
Molar Volume: 244.4±7.0 cm3

Click to predict properties on the Chemicalize site


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