ChemSpider 2D Image | 2-({(2S)-1-[(2,4-Dimethylphenyl)sulfonyl]-4,4-difluoro-2-pyrrolidinyl}methyl)-1,2,3,4-tetrahydroisoquinoline | C22H26F2N2O2S

2-({(2S)-1-[(2,4-Dimethylphenyl)sulfonyl]-4,4-difluoro-2-pyrrolidinyl}methyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC22H26F2N2O2S
  • Average mass420.516 Da
  • Monoisotopic mass420.168304 Da
  • ChemSpider ID53597521

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-({(2S)-1-[(2,4-Dimethylphenyl)sulfonyl]-4,4-difluor-2-pyrrolidinyl}methyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-({(2S)-1-[(2,4-Diméthylphényl)sulfonyl]-4,4-difluoro-2-pyrrolidinyl}méthyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-({(2S)-1-[(2,4-Dimethylphenyl)sulfonyl]-4,4-difluoro-2-pyrrolidinyl}methyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 2-[[(2S)-1-[(2,4-dimethylphenyl)sulfonyl]-4,4-difluoro-2-pyrrolidinyl]methyl]-1,2,3,4-tetrahydro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 27.86
ACD/KOC (pH 5.5): 104.04
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1149.56
ACD/KOC (pH 7.4): 4293.11
Polar Surface Area: 49 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 317.5±5.0 cm3

Click to predict properties on the Chemicalize site


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