ChemSpider 2D Image | (1R,3S,4R)-4-{[(3aR,9bR)-9b-[(4-Fluorophenyl)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}-3-methylcyclohexanecarboxylic acid | C30H29F8NO5S

(1R,3S,4R)-4-{[(3aR,9bR)-9b-[(4-Fluorophenyl)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}-3-methylcyclohexanecarboxylic acid

  • Molecular FormulaC30H29F8NO5S
  • Average mass667.607 Da
  • Monoisotopic mass667.163879 Da
  • ChemSpider ID115009484

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3S,4R)-4-{[(3aR,9bR)-9b-[(4-Fluorophenyl)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}-3-methylcyclohexanecarboxylic acid [ACD/IUPAC Name]
(1R,3S,4R)-4-{[(3aR,9bR)-9b-[(4-Fluorphenyl)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}-3-methylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
Acide (1R,3S,4R)-4-{[(3aR,9bR)-9b-[(4-fluorophényl)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}-3-méthylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-7-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-3H-benz[e]indol-3-yl]carbonyl]-3-methyl-, (1R,3S,4R)- [ACD/Index Name]
(1R,3S,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
2041841-30-7 [RN]
2460133-35-9 [RN]
BMS-986251
Unii-2wqx2MS3MQ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 691.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 372.0±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1881.68
ACD/KOC (pH 5.5): 4638.20
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 30.39
ACD/KOC (pH 7.4): 74.90
Polar Surface Area: 100 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 462.2±3.0 cm3

Click to predict properties on the Chemicalize site


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