ChemSpider 2D Image | (2S,3S,5R)-3-Methyl-7-oxo-3-[1H-1,2,3-triazol-1-yl(~2~H_2_)methyl](6,6-~2~H_2_)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide | C10H8D4N4O5S

(2S,3S,5R)-3-Methyl-7-oxo-3-[1H-1,2,3-triazol-1-yl(2H2)methyl](6,6-2H2)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

  • Molecular FormulaC10H8D4N4O5S
  • Average mass304.316 Da
  • Monoisotopic mass304.077942 Da
  • ChemSpider ID58785268

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3S,5R)-3-Methyl-7-oxo-3-[1H-1,2,3-triazol-1-yl(2H2)methyl](6,6-2H2)-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure-4,4-dioxid [German] [ACD/IUPAC Name]
(2S,3S,5R)-3-Methyl-7-oxo-3-[1H-1,2,3-triazol-1-yl(2H2)methyl](6,6-2H2)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-6,6-d2-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl-d2)-, 4,4-dioxide, (2S,3S,5R)- [ACD/Index Name]
Acide (2S,3S,5R) 4,4-dioxyde de 3-méthyl-7-oxo-3-[1H-1,2,3-triazol-1-yl(2H2)méthyl](6,6-2H2)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 707.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±35.7 °C
Index of Refraction: 1.818
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -4.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 155.8±7.0 cm3

Click to predict properties on the Chemicalize site


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