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ChemSpider 2D Image | (3S)-3-Ammonio-3-{5-[(4-fluorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}propanoate | C14H13F4N3O2S


  • Molecular FormulaC14H13F4N3O2S
  • Average mass363.331 Da
  • Monoisotopic mass363.066467 Da
  • ChemSpider ID62467694
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Ammonio-3-{5-[(4-fluorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}propanoate [ACD/IUPAC Name]
(3S)-3-Ammonio-3-{5-[(4-fluorophényl)sulfanyl]-1-méthyl-3-(trifluorométhyl)-1H-pyrazol-4-yl}propanoate [French] [ACD/IUPAC Name]
(3S)-3-Ammonio-3-{5-[(4-fluorphenyl)sulfanyl]-1-methyl-3-(trifluormethyl)-1H-pyrazol-4-yl}propanoat [German] [ACD/IUPAC Name]
1H-Pyrazole-4-methanaminium, α-(carboxymethyl)-5-[(4-fluorophenyl)thio]-1-methyl-3-(trifluoromethyl)-, inner salt, (αS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 473.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.2±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site