ChemSpider 2D Image | (3S,4S)-1-(1-Benzothiophen-3-ylsulfonyl)-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid | C14H12F3NO4S2

(3S,4S)-1-(1-Benzothiophen-3-ylsulfonyl)-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC14H12F3NO4S2
  • Average mass379.375 Da
  • Monoisotopic mass379.015991 Da
  • ChemSpider ID58000930

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-1-(1-Benzothiophen-3-ylsulfonyl)-4-(trifluormethyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-1-(1-Benzothiophen-3-ylsulfonyl)-4-(trifluoromethyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(benzo[b]thien-3-ylsulfonyl)-4-(trifluoromethyl)-, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-1-(1-benzothiophén-3-ylsulfonyl)-4-(trifluorométhyl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 537.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 279.0±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 26.89
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 236.0±3.0 cm3

Click to predict properties on the Chemicalize site


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