ChemSpider 2D Image | 4-({(3R)-3-[(3-Fluoro-4-methylphenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)phenyl]-1-pyrrolidinyl}carbonyl)bicyclo[2.2.2]octane-1-carboxylic acid | C30H29F8NO5S

4-({(3R)-3-[(3-Fluoro-4-methylphenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)phenyl]-1-pyrrolidinyl}carbonyl)bicyclo[2.2.2]octane-1-carboxylic acid

  • Molecular FormulaC30H29F8NO5S
  • Average mass667.607 Da
  • Monoisotopic mass667.163879 Da
  • ChemSpider ID76777959

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

4-({(3R)-3-[(3-Fluor-4-methylphenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluor-2-propanyl)phenyl]-1-pyrrolidinyl}carbonyl)bicyclo[2.2.2]octan-1-carbonsäure [German] [ACD/IUPAC Name]
4-({(3R)-3-[(3-Fluoro-4-methylphenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)phenyl]-1-pyrrolidinyl}carbonyl)bicyclo[2.2.2]octane-1-carboxylic acid [ACD/IUPAC Name]
Acide 4-({(3R)-3-[(3-fluoro-4-méthylphényl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)phényl]-1-pyrrolidinyl}carbonyl)bicyclo[2.2.2]octane-1-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-[[(3R)-3-[(3-fluoro-4-methylphenyl)sulfonyl]-3-[4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]-1-pyrrolidinyl]carbonyl]- [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: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 2110.86
ACD/KOC (pH 5.5): 5144.49
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 34.44
ACD/KOC (pH 7.4): 83.93
Polar Surface Area: 100 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 450.6±3.0 cm3

Click to predict properties on the Chemicalize site


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