ChemSpider 2D Image | (2S)-2-Methyl-3-(tetrahydro-2H-pyran-2-yloxy)(1,1-~2~H_2_)propyl 4-methylbenzenesulfonate | C16H22D2O5S

(2S)-2-Methyl-3-(tetrahydro-2H-pyran-2-yloxy)(1,1-2H2)propyl 4-methylbenzenesulfonate

  • Molecular FormulaC16H22D2O5S
  • Average mass330.436 Da
  • Monoisotopic mass330.147003 Da
  • ChemSpider ID9133703

  • defined stereocentres - 1 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S)-2-Methyl-3-(tetrahydro-2H-pyran-2-yloxy)(1,1-2H2)propyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(2S)-2-Methyl-3-(tetrahydro-2H-pyran-2-yloxy)(1,1-2H2)propyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
1-Propan-1,1-d2-ol, 2-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]-, 4-methylbenzenesulfonate, (2S)- [ACD/Index Name]
4-Méthylbenzènesulfonate de (2S)-2-méthyl-3-(tétrahydro-2H-pyran-2-yloxy)(1,1-2H2)propyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 238.9±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.61
ACD/KOC (pH 5.5): 664.76
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.61
ACD/KOC (pH 7.4): 664.76
Polar Surface Area: 70 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 274.1±5.0 cm3

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