ChemSpider 2D Image | trans-4-({9b-[(4-Fluoro-3-methylphenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indol-3-yl}carbonyl)cyclohexanecarboxylic acid | C30H29F8NO5S

trans-4-({9b-[(4-Fluoro-3-methylphenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indol-3-yl}carbonyl)cyclohexanecarboxylic acid

  • Molecular FormulaC30H29F8NO5S
  • Average mass667.607 Da
  • Monoisotopic mass667.163879 Da
  • ChemSpider ID129085079

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

Acide trans-4-({9b-[(4-fluoro-3-méthylphényl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indol-3-yl}carbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[9b-[(4-fluoro-3-methylphenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-7-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-3H-benz[e]indol-3-yl]carbonyl]-, trans- [ACD/Index Name]
trans-4-({9b-[(4-Fluor-3-methylphenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluor-2-propanyl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indol-3-yl}carbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-({9b-[(4-Fluoro-3-methylphenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indol-3-yl}carbonyl)cyclohexanecarboxylic acid [ACD/IUPAC 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: 702.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.5±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1119.98
ACD/KOC (pH 5.5): 3057.63
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 17.80
ACD/KOC (pH 7.4): 48.60
Polar Surface Area: 100 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 458.5±3.0 cm3

Click to predict properties on the Chemicalize site


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