ChemSpider 2D Image | 3-[(1R,3S)-3-[(4-Chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)cyclohexyl]propanoic acid | C21H21ClF2O4S

3-[(1R,3S)-3-[(4-Chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)cyclohexyl]propanoic acid

  • Molecular FormulaC21H21ClF2O4S
  • Average mass442.904 Da
  • Monoisotopic mass442.081726 Da
  • ChemSpider ID23272934

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(1R,3S)-3-[(4-Chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)cyclohexyl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3S)-3-[(4-Chlorphenyl)sulfonyl]-3-(2,5-difluorphenyl)cyclohexyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3S)-3-[(4-chlorophényl)sulfonyl]-3-(2,5-difluorophényl)cyclohexyl]propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 3-[(4-chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)-, (1R,3S)- [ACD/Index Name]
CHEMBL442790
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442790/
trans-3-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.569
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: 4.41
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 221.61
ACD/KOC (pH 5.5): 977.56
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 15.63
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 325.4±3.0 cm3

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