ChemSpider 2D Image | (3S)-3-({(5R,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate | C12H15NO5S3

(3S)-3-({(5R,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate

  • Molecular FormulaC12H15NO5S3
  • Average mass349.446 Da
  • Monoisotopic mass349.011230 Da
  • ChemSpider ID28500950

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-3-({(5R,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolat [German] [ACD/IUPAC Name]
(3S)-3-({(5R,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)tetrahydro-1-thiopheniumolate [ACD/IUPAC Name]
(3S)-3-({(5R,6S)-2-Carboxy-6-[(1R)-1-hydroxyéthyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-én-3-yl}sulfanyl)tétrahydro-1-thiophéniumolate [French] [ACD/IUPAC Name]
Thiophenium, 3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]tetrahydro-1-hydroxy-, inner salt, (3S)- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.769
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 152 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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