ChemSpider 2D Image | (5R)-6-[(1R)-1-Hydroxyethyl]-3-{[(3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C12H15NO5S3

(5R)-6-[(1R)-1-Hydroxyethyl]-3-{[(3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC12H15NO5S3
  • Average mass349.446 Da
  • Monoisotopic mass349.011230 Da
  • ChemSpider ID110417903

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5R)-6-[(1R)-1-Hydroxyethyl]-3-{[(3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R)-6-[(1R)-1-Hydroxyethyl]-3-{[(3S)-1-oxidotetrahydro-3-thiophenyl]sulfanyl}-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(3S)-tetrahydro-1-oxido-3-thienyl]thio]-, (5R)- [ACD/Index Name]
Acide (5R)-6-[(1R)-1-hydroxyéthyl]-7-oxo-3-{[(3S)-1-oxydotétrahydro-3-thiophényl]sulfanyl}-4-thia-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.1±6.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.769
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.01
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 107.1±5.0 dyne/cm
Molar Volume: 199.8±5.0 cm3

Click to predict properties on the Chemicalize site


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