ChemSpider 2D Image | (3S,4S)-1-{[4-(Difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid | C12H14F5N3O4S

(3S,4S)-1-{[4-(Difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC12H14F5N3O4S
  • Average mass391.314 Da
  • Monoisotopic mass391.062531 Da
  • ChemSpider ID58000871

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-1-{[4-(Difluormethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}-4-(trifluormethyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-1-{[4-(Difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[[4-(difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl]-4-(trifluoromethyl)-, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-1-{[4-(difluorométhyl)-1,3-diméthyl-1H-pyrazol-5-yl]sulfonyl}-4-(trifluorométhyl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 517.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.5±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 228.1±7.0 cm3

Click to predict properties on the Chemicalize site


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