ChemSpider 2D Image | Ethyl (1S,5S,6S)-5-{[(4-methylphenyl)sulfonyl]oxy}-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate | C16H18O6S

Ethyl (1S,5S,6S)-5-{[(4-methylphenyl)sulfonyl]oxy}-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

  • Molecular FormulaC16H18O6S
  • Average mass338.375 Da
  • Monoisotopic mass338.082397 Da
  • ChemSpider ID58784743
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,5S,6S)-5-{[(4-Méthylphényl)sulfonyl]oxy}-7-oxabicyclo[4.1.0]hept-2-ène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid, 5-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester, (1S,5S,6S)- [ACD/Index Name]
Ethyl (1S,5S,6S)-5-{[(4-methylphenyl)sulfonyl]oxy}-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate [ACD/IUPAC Name]
Ethyl-(1S,5S,6S)-5-{[(4-methylphenyl)sulfonyl]oxy}-7-oxabicyclo[4.1.0]hept-2-en-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.80
ACD/KOC (pH 5.5): 262.28
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.80
ACD/KOC (pH 7.4): 262.28
Polar Surface Area: 91 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 246.0±5.0 cm3

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