ChemSpider 2D Image | (1S,3S,5R,7R)-3-Methyl-8-[(4-methylphenyl)sulfonyl]-4-oxa-8-azatricyclo[5.1.0.0~3,5~]octane | C14H17NO3S

(1S,3S,5R,7R)-3-Methyl-8-[(4-methylphenyl)sulfonyl]-4-oxa-8-azatricyclo[5.1.0.03,5]octane

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID30658526

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,3S,5R,7R)-3-Methyl-8-[(4-methylphenyl)sulfonyl]-4-oxa-8-azatricyclo[5.1.0.03,5]octan [German] [ACD/IUPAC Name]
(1S,3S,5R,7R)-3-Methyl-8-[(4-methylphenyl)sulfonyl]-4-oxa-8-azatricyclo[5.1.0.03,5]octane [ACD/IUPAC Name]
(1S,3S,5R,7R)-3-Méthyl-8-[(4-méthylphényl)sulfonyl]-4-oxa-8-azatricyclo[5.1.0.03,5]octane [French] [ACD/IUPAC Name]
4-Oxa-8-azatricyclo[5.1.0.03,5]octane, 3-methyl-8-[(4-methylphenyl)sulfonyl]-, (1S,3S,5R,7R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 416.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 72.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.37
ACD/KOC (pH 5.5): 185.68
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.37
ACD/KOC (pH 7.4): 185.68
Polar Surface Area: 58 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 204.4±3.0 cm3

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