ChemSpider 2D Image | 4-{[(2S,4R)-2-(3-{[(4-Fluorophenyl)sulfonyl]methyl}-1,2,4-oxadiazol-5-yl)-4-hydroxy-1-pyrrolidinyl]methyl}benzoic acid | C21H20FN3O6S

4-{[(2S,4R)-2-(3-{[(4-Fluorophenyl)sulfonyl]methyl}-1,2,4-oxadiazol-5-yl)-4-hydroxy-1-pyrrolidinyl]methyl}benzoic acid

  • Molecular FormulaC21H20FN3O6S
  • Average mass461.463 Da
  • Monoisotopic mass461.105682 Da
  • ChemSpider ID21386790

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(2S,4R)-2-(3-{[(4-Fluorophenyl)sulfonyl]methyl}-1,2,4-oxadiazol-5-yl)-4-hydroxy-1-pyrrolidinyl]methyl}benzoic acid [ACD/IUPAC Name]
4-{[(2S,4R)-2-(3-{[(4-Fluorphenyl)sulfonyl]methyl}-1,2,4-oxadiazol-5-yl)-4-hydroxy-1-pyrrolidinyl]methyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 4-{[(2S,4R)-2-(3-{[(4-fluorophényl)sulfonyl]méthyl}-1,2,4-oxadiazol-5-yl)-4-hydroxy-1-pyrrolidinyl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2S,4R)-2-[3-[[(4-fluorophenyl)sulfonyl]methyl]-1,2,4-oxadiazol-5-yl]-4-hydroxy-1-pyrrolidinyl]methyl]- [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: 724.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 391.9±35.7 °C
Index of Refraction: 1.638
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 307.7±3.0 cm3

Click to predict properties on the Chemicalize site


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