ChemSpider 2D Image | (6R,7R)-3-(Acetoxymethyl)-7-{[(methylsulfonyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C13H16N2O8S2

(6R,7R)-3-(Acetoxymethyl)-7-{[(methylsulfonyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC13H16N2O8S2
  • Average mass392.405 Da
  • Monoisotopic mass392.034790 Da
  • ChemSpider ID18500477

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-(Acetoxymethyl)-7-{[(methylsulfonyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-(Acetoxymethyl)-7-{[(methylsulfonyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[2-(methylsulfonyl)acetyl]amino]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-(acétoxyméthyl)-7-{[2-(méthylsulfonyl)acétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.0 g/cm3
Boiling Point: 833.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 131.6±0.0 kJ/mol
Flash Point: 457.9±0.0 °C
Index of Refraction: 1.636
Molar Refractivity: 85.7±0.0 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -3.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 34.0±0.0 10-24cm3
Surface Tension: 79.1±0.0 dyne/cm
Molar Volume: 238.9±0.0 cm3

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