ChemSpider 2D Image | 1-S-[(1E,4E)-5-(Methylsulfonyl)-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose | C12H21NO11S3

1-S-[(1E,4E)-5-(Methylsulfonyl)-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose

  • Molecular FormulaC12H21NO11S3
  • Average mass451.490 Da
  • Monoisotopic mass451.027679 Da
  • ChemSpider ID59696206

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-S-[(1E,4E)-5-(Methylsulfonyl)-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E,4E)-5-(Methylsulfonyl)-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E,4E)-5-(Méthylsulfonyl)-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [French] [ACD/IUPAC Name]
D-Glucopyranose, 1-S-[(1E,4E)-5-(methylsulfonyl)-1-[(sulfooxy)imino]-4-penten-1-yl]-1-thio- [ACD/Index Name]
{[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid
4-Methylsulfonyl-3-butenyl glucosinolate

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 75.6±7.0 dyne/cm
Molar Volume: 255.6±7.0 cm3

Click to predict properties on the Chemicalize site


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