ChemSpider 2D Image | (1S,3aS,5R,6S,7aS)-5-(4-Hydroxyphenyl)-7a-methyl-6-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]pentyl}oxy)phenyl]octahydro-1H-inden-1-yl acetate | C34H43F5O5S

(1S,3aS,5R,6S,7aS)-5-(4-Hydroxyphenyl)-7a-methyl-6-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]pentyl}oxy)phenyl]octahydro-1H-inden-1-yl acetate

  • Molecular FormulaC34H43F5O5S
  • Average mass658.759 Da
  • Monoisotopic mass658.275146 Da
  • ChemSpider ID8093334
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(1S,3aS,5R,6S,7aS)-5-(4-Hydroxyphenyl)-7a-methyl-6-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]pentyl}oxy)phenyl]octahydro-1H-inden-1-yl acetate [ACD/IUPAC Name]
(1S,3aS,5R,6S,7aS)-5-(4-Hydroxyphenyl)-7a-methyl-6-[4-({5-[(4,4,5,5,5-pentafluorpentyl)sulfinyl]pentyl}oxy)phenyl]octahydro-1H-inden-1-yl-acetat [German] [ACD/IUPAC Name]
1H-Inden-1-ol, octahydro-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[[5-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]pentyl]oxy]phenyl]-, 1-acetate, (1S,3aS,5R,6S,7aS)- [ACD/Index Name]
Acétate de (1S,3aS,5R,6S,7aS)-5-(4-hydroxyphényl)-7a-méthyl-6-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]pentyl}oxy)phényl]octahydro-1H-indén-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 377.3±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 163.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103843.97
ACD/KOC (pH 5.5): 135613.16
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103679.57
ACD/KOC (pH 7.4): 135398.47
Polar Surface Area: 92 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 512.6±5.0 cm3

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