ChemSpider 2D Image | (5'S,7'S,14'Z)-5'-Fluoro-9'-methyl-17'-[3-(trifluoromethyl)phenyl]-2'H,10'H-spiro[piperidine-4,11'-[18]thia[3,9,17]triazatricyclo[17.3.1.0~3,7~]tricosa[1(23),14,19,21]tetraene]-2',10'-dione 18',18'-di oxide | C31H36F4N4O4S

(5'S,7'S,14'Z)-5'-Fluoro-9'-methyl-17'-[3-(trifluoromethyl)phenyl]-2'H,10'H-spiro[piperidine-4,11'-[18]thia[3,9,17]triazatricyclo[17.3.1.03,7]tricosa[1(23),14,19,21]tetraene]-2',10'-dione 18',18'-di oxide

  • Molecular FormulaC31H36F4N4O4S
  • Average mass636.701 Da
  • Monoisotopic mass636.239319 Da
  • ChemSpider ID103744154

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5'S,7'S,14'Z)-5'-Fluoro-9'-methyl-17'-[3-(trifluoromethyl)phenyl]-2'H,10'H-spiro[piperidine-4,11'-[18]thia[3,9,17]triazatricyclo[17.3.1.03,7]tricosa[1(23),14,19,21]tetraene]-2',10'-dione 18',18'-di oxide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 780.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 425.6±35.7 °C
Index of Refraction: 1.611
Molar Refractivity: 158.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 98 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 455.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement