ChemSpider 2D Image | 4-[(5-{[5-Oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}pentyl)oxy]-4-oxobutanoic acid | C17H20N2O9S

4-[(5-{[5-Oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}pentyl)oxy]-4-oxobutanoic acid

  • Molecular FormulaC17H20N2O9S
  • Average mass428.414 Da
  • Monoisotopic mass428.088959 Da
  • ChemSpider ID34559913

More details:

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

4-[(5-{[5-Oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}pentyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(5-{[5-Oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}pentyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-[(5-{[5-oxydo-4-(phénylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}pentyl)oxy]butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[5-[[5-oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy]pentyl] ester [ACD/Index Name]
4-((5-((3-Carboxypropanoyl)oxy)pentyl)oxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole-2-oxide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 688.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 370.3±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 23.40
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 293.5±7.0 cm3

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