ChemSpider 2D Image | 4-[1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl L-glucopyranosiduronic acid | C22H20F3N3O9S

4-[1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl L-glucopyranosiduronic acid

  • Molecular FormulaC22H20F3N3O9S
  • Average mass559.469 Da
  • Monoisotopic mass559.087219 Da
  • ChemSpider ID35031854

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

4-[1-(4-Sulfamoylphenyl)-3-(trifluormethyl)-1H-pyrazol-5-yl]phenyl-L-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4-[1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl L-glucopyranosiduronic acid [ACD/IUPAC Name]
Acide L-glucopyranosiduronique de 4-[1-(4-sulfamoylphényl)-3-(trifluorométhyl)-1H-pyrazol-5-yl]phényle [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[5-[4-(L-glucopyranuronosyloxy)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenoxy}oxane-2-carboxylic acid
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenoxy}oxane-2-carboxylic acid
Celecoxib glucuronide

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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 816.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 447.8±37.1 °C
Index of Refraction: 1.676
Molar Refractivity: 119.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 318.1±7.0 cm3

Click to predict properties on the Chemicalize site


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