ChemSpider 2D Image | β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-1H-indole-3-ethanimidate], ion(1-) | C16H19N2O9S2

β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-1H-indole-3-ethanimidate], ion(1-)

  • Molecular FormulaC16H19N2O9S2
  • Average mass447.461 Da
  • Monoisotopic mass447.053741 Da
  • ChemSpider ID28532782

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
47628-38-6 [RN]
β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-1H-indole-3-ethanimidate], ion(1-)
β-D-Glucopyranose, 1-S-[(1Z)-2-(1H-indol-3-yl)-1-[(sulfooxy)imino]ethyl]-1-thio-, ion(1-) [ACD/Index Name]
1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Glucobrassicin [Wiki]
glucobrassicin anion
glucobrassicin(1-)
  • Miscellaneous

    • Chemical Class:

      An indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. ChEBI CHEBI:64962

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: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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