ChemSpider 2D Image | 3-[(3S,4S)-3-[(3-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid | C21H21ClF2O4S

3-[(3S,4S)-3-[(3-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

  • Molecular FormulaC21H21ClF2O4S
  • Average mass442.904 Da
  • Monoisotopic mass442.081726 Da
  • ChemSpider ID28424231

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-[(3S,4S)-3-[(3-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid [ACD/IUPAC Name]
3-[(3S,4S)-3-[(3-Chlorphenyl)sulfonyl]-4-(2,5-difluorphenyl)cyclohexyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,4S)-3-[(3-chlorophényl)sulfonyl]-4-(2,5-difluorophényl)cyclohexyl]propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 3-[(3-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-, (3S,4S)- [ACD/Index Name]
3-((1S,3S)-3-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid
952578-68-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 449.77
ACD/KOC (pH 5.5): 1622.49
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 7.19
ACD/KOC (pH 7.4): 25.94
Polar Surface Area: 80 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 327.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement