ChemSpider 2D Image | Benzyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C15H14Br2ClNO3S

Benzyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC15H14Br2ClNO3S
  • Average mass483.603 Da
  • Monoisotopic mass480.874939 Da
  • ChemSpider ID21185480

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,5R)-6,6-Dibromo-3-(chlorométhyl)-3-méthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de benzyle [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-, phenylmethyl ester, (2S,3R,5R)- [ACD/Index Name]
Benzyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
Benzyl-(2S,3R,5R)-6,6-dibrom-3-(chlormethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,3R,5R)-Benzyl 6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 545.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.6±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1374.08
ACD/KOC (pH 5.5): 6134.60
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1374.08
ACD/KOC (pH 7.4): 6134.60
Polar Surface Area: 72 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 260.8±5.0 cm3

Click to predict properties on the Chemicalize site


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