ChemSpider 2D Image | 4-[(4-{[5-Oxido-4-(phenylsulfonyl)-1,2,5-oxadiazol-3-yl]oxy}-2-butyn-1-yl)oxy]-4-oxobutanoic acid | C16H14N2O9S

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

  • Molecular FormulaC16H14N2O9S
  • Average mass410.355 Da
  • Monoisotopic mass410.041992 Da
  • ChemSpider ID34559912

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 380.9±35.7 °C
Index of Refraction: 1.605
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.95
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 277.5±7.0 cm3

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