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Search term: WTJIWNQLQUCGTK-SWLZIIEXSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | C26H24O6S2

Phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

  • Molecular FormulaC26H24O6S2
  • Average mass496.595 Da
  • Monoisotopic mass496.101440 Da
  • ChemSpider ID59052820

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,4S,7S) 7-Oxyde de 5,6-bis(4-hydroxy-2-méthylphényl)-7-thiabicyclo[2.2.1]hept-5-ène-2-sulfonate de phényle [French] [ACD/IUPAC Name]
7-Thiabicyclo[2.2.1]hept-5-ene-2-sulfonic acid, 5,6-bis(4-hydroxy-2-methylphenyl)-, phenyl ester, 7-oxide, (1S,2S,4S,7S)- [ACD/Index Name]
Phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide [ACD/IUPAC Name]
Phenyl-(1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-en-2-sulfonat-7-oxid [German] [ACD/IUPAC Name]
5FV

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

Density: 1.5±0.1 g/cm3
Boiling Point: 789.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 431.0±32.9 °C
Index of Refraction: 1.739
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.92
ACD/KOC (pH 5.5): 4574.37
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 909.20
ACD/KOC (pH 7.4): 4560.76
Polar Surface Area: 128 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 325.3±5.0 cm3

Click to predict properties on the Chemicalize site


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