ChemSpider 2D Image | 1-S-[(1E)-3-Hydroxy-N-(sulfonatooxy)-4-pentenimidoyl]-1-thio-beta-D-glucopyranose | C11H18NO10S2

1-S-[(1E)-3-Hydroxy-N-(sulfonatooxy)-4-pentenimidoyl]-1-thio-β-D-glucopyranose

  • Molecular FormulaC11H18NO10S2
  • Average mass388.392 Da
  • Monoisotopic mass388.037750 Da
  • ChemSpider ID21865454

  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-S-[(1E)-3-Hydroxy-N-(sulfonatooxy)-4-pentenimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E)-3-Hydroxy-N-(sulfonatooxy)-4-pentenimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E)-3-Hydroxy-N-(sulfonatooxy)-4-pentenimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-S-[(1E)-3-hydroxy-1-[(sulfooxy)imino]-4-penten-1-yl]-1-thio-, ion(1-) [ACD/Index Name]
1-S-[3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-β-D-glucopyranose
2-hydroxy-3-butenyl glucosinolate
6773020 [Beilstein]
ξ-progoitrin
ξ-progoitrin(1-)
  • Miscellaneous

    • Chemical Class:

      A glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. ChEBI CHEBI:47798

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -4.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability:
Surface Tension:
Molar Volume:

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