ChemSpider 2D Image | 1-({(1R)-2-[Allyl(oxido)sulfonio]-1-carboxyethyl}amino)-1-deoxy-beta-D-fructopyranose | C12H21NO8S

1-({(1R)-2-[Allyl(oxido)sulfonio]-1-carboxyethyl}amino)-1-deoxy-β-D-fructopyranose

  • Molecular FormulaC12H21NO8S
  • Average mass339.362 Da
  • Monoisotopic mass339.098785 Da
  • ChemSpider ID24713645

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R)-3-(Allylsulfinyl)-2-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)propansäure [German] [ACD/IUPAC Name]
1-({(1R)-2-[Allyl(oxido)sulfonio]-1-carboxyethyl}amino)-1-deoxy-β-D-fructopyranose [ACD/IUPAC Name]
Acide (2R)-3-(allylsulfinyl)-2-({[(2R,3S,4R,5R)-2,3,4,5-tétrahydroxytétrahydro-2H-pyran-2-yl]méthyl}amino)propanoïque [French] [ACD/IUPAC Name]
β-D-Fructopyranose, 1-[[(1R)-1-carboxy-2-(hydroxy-2-propen-1-ylsulfonio)ethyl]amino]-1-deoxy-, inner salt [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 347.9±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 212.4±3.0 cm3

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