ChemSpider 2D Image | (3S,4S,5R)-3-(4-Amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide | C21H24BrF3N2O3S

(3S,4S,5R)-3-(4-Amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

  • Molecular FormulaC21H24BrF3N2O3S
  • Average mass521.391 Da
  • Monoisotopic mass520.064331 Da
  • ChemSpider ID28509838
  • defined stereocentres - 3 of 3 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-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroéthyl)benzyl]amino}tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-brom-5-fluorbenzyl)-5-{[3-(1,1-difluorethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[(4-amino-3-bromo-5-fluorophenyl)methyl]-5-[[[3-(1,1-difluoroethyl)phenyl]methyl]amino]tetrahydro-, 1,1-dioxide, (3S,4S,5R)- [ACD/Index Name]
0GS

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

Density: 1.6±0.1 g/cm3
Boiling Point: 650.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 347.3±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 116.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 22.63
ACD/KOC (pH 5.5): 200.92
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 115.80
ACD/KOC (pH 7.4): 1028.33
Polar Surface Area: 101 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 334.7±5.0 cm3

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