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Search term: PELFTKQNZKVHIO-NXTKUWPGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid | C8H8Cl2O4S

(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid

  • Molecular FormulaC8H8Cl2O4S
  • Average mass271.118 Da
  • Monoisotopic mass269.952026 Da
  • ChemSpider ID25058444

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3S,4S,5S)-7,7-Dichlor-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptan-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid
(1S,3S,4S,5S)-7,7-Dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid [ACD/IUPAC Name]
2-Thiabicyclo[3.2.0]heptane-4-carboxylic acid, 7,7-dichloro-3-methoxy-6-oxo-, (1S,3S,4S,5S)- [ACD/Index Name]
Acide (1S,3S,4S,5S)-7,7-dichloro-3-méthoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-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: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 56.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 161.7±5.0 cm3

Click to predict properties on the Chemicalize site


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