ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}benzoate | C21H29NO4S

3,3-Dimethyl-2-oxobutyl 2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}benzoate

  • Molecular FormulaC21H29NO4S
  • Average mass391.524 Da
  • Monoisotopic mass391.181732 Da
  • ChemSpider ID21654861

More details:

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

2-{[2-(Cyclohexylamino)-2-oxoéthyl]sulfanyl}benzoate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl 2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}benzoate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(cyclohexylamino)-2-oxoethyl]thio]-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index 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: 585.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.0±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 869.90
ACD/KOC (pH 5.5): 4422.53
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 869.90
ACD/KOC (pH 7.4): 4422.53
Polar Surface Area: 98 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 335.6±5.0 cm3

Click to predict properties on the Chemicalize site


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