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Search term: MZGBCGAANFHDOD-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)cyclopentyl 3-(fluorosulfonyl)benzoate | C23H27FN4O6S

3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)cyclopentyl 3-(fluorosulfonyl)benzoate

  • Molecular FormulaC23H27FN4O6S
  • Average mass506.547 Da
  • Monoisotopic mass506.163544 Da
  • ChemSpider ID8544360

More details:

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

3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)cyclopentyl 3-(fluorosulfonyl)benzoate [ACD/IUPAC Name]
3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)cyclopentyl-3-(fluorsulfonyl)benzoat [German] [ACD/IUPAC Name]
3-(Fluorosulfonyl)benzoate de 3-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tétrahydro-1H-purin-8-yl)cyclopentyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(fluorosulfonyl)-, 3-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)cyclopentyl ester [ACD/Index Name]
3-Fluorosulfonyl-benzoic acid 3-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-cyclopentyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314539/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 717.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.6±35.7 °C
Index of Refraction: 1.626
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.53
ACD/KOC (pH 5.5): 1971.65
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.46
ACD/KOC (pH 7.4): 1901.15
Polar Surface Area: 138 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 346.5±5.0 cm3

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