ChemSpider 2D Image | (3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(2s)-3,3,3-Trifluoro-2-Hydroxypropyl]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | C26H34F4N2O4S

(3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(2s)-3,3,3-Trifluoro-2-Hydroxypropyl]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide

  • Molecular FormulaC26H34F4N2O4S
  • Average mass546.618 Da
  • Monoisotopic mass546.217529 Da
  • ChemSpider ID28507012

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S,5R) 1,1-Dioxyde de 3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-{[3-(2-méthyl-2-propanyl)benzyl]amino}tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-{4-Amino-3-fluor-5-[(2S)-3,3,3-trifluor-2-hydroxypropyl]benzyl}-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(2s)-3,3,3-Trifluoro-2-Hydroxypropyl]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
(3S,4S,5R)-3-{4-Amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[[4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]phenyl]methyl]-5-[[[3-(1,1-dimethylethyl)phenyl]methyl]amino]tetrahydro-, 1,1-dioxide, (3S,4S,5R)- [ACD/Index Name]
BXQ

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 11.64
ACD/KOC (pH 5.5): 105.40
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 102.57
ACD/KOC (pH 7.4): 929.15
Polar Surface Area: 121 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 405.2±5.0 cm3

Click to predict properties on the Chemicalize site


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