ChemSpider 2D Image | 1-({(1E,7E)-1,8-Dihydroxy-8-[(5-hydroxy-2-oxo-4-sulfo-2,3-dihydro-1H-pyrrol-1-yl)oxy]-1,7-octadien-1-yl}oxy)-5-hydroxy-2-oxo-2,3-dihydro-1H-pyrrole-3-sulfonic acid | C16H20N2O14S2

1-({(1E,7E)-1,8-Dihydroxy-8-[(5-hydroxy-2-oxo-4-sulfo-2,3-dihydro-1H-pyrrol-1-yl)oxy]-1,7-octadien-1-yl}oxy)-5-hydroxy-2-oxo-2,3-dihydro-1H-pyrrole-3-sulfonic acid

  • Molecular FormulaC16H20N2O14S2
  • Average mass528.465 Da
  • Monoisotopic mass528.035583 Da
  • ChemSpider ID95773044
  • Double-bond stereo - Double-bond stereo


More details:






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

1-({(1E,7E)-1,8-Dihydroxy-8-[(5-hydroxy-2-oxo-4-sulfo-2,3-dihydro-1H-pyrrol-1-yl)oxy]-1,7-octadien-1-yl}oxy)-5-hydroxy-2-oxo-2,3-dihydro-1H-pyrrol-3-sulfonsäure [German] [ACD/IUPAC Name]
1-({(1E,7E)-1,8-Dihydroxy-8-[(5-hydroxy-2-oxo-4-sulfo-2,3-dihydro-1H-pyrrol-1-yl)oxy]-1,7-octadien-1-yl}oxy)-5-hydroxy-2-oxo-2,3-dihydro-1H-pyrrole-3-sulfonic acid [ACD/IUPAC Name]
1H-Pyrrole-3-sulfonic acid, 1-[[(1E,7E)-8-[(2,3-dihydro-5-hydroxy-2-oxo-4-sulfo-1H-pyrrol-1-yl)oxy]-1,8-dihydroxy-1,7-octadien-1-yl]oxy]-2,3-dihydro-5-hydroxy-2-oxo- [ACD/Index Name]
Acide 1-({(1E,7E)-1,8-dihydroxy-8-[(5-hydroxy-2-oxo-4-sulfo-2,3-dihydro-1H-pyrrol-1-yl)oxy]-1,7-octadién-1-yl}oxy)-5-hydroxy-2-oxo-2,3-dihydro-1H-pyrrole-3-sulfonique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -7.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 129.1±5.0 dyne/cm
Molar Volume: 269.0±5.0 cm3

Click to predict properties on the Chemicalize site






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