ChemSpider 2D Image | trans-4-[2-(Methylsulfanyl)benzoyl]cyclohexanecarboxylic acid | C15H18O3S

trans-4-[2-(Methylsulfanyl)benzoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC15H18O3S
  • Average mass278.367 Da
  • Monoisotopic mass278.097656 Da
  • ChemSpider ID21397007

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide trans-4-[2-(méthylsulfanyl)benzoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[2-(methylthio)benzoyl]-, trans- [ACD/Index Name]
trans-4-[2-(Methylsulfanyl)benzoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-[2-(Methylsulfanyl)benzoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
1217740-72-1 [RN]
MFCD01319776 [MDL number]
trans-4-(2-thiomethylbenzoyl)cyclohexane-1-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 231.1±27.3 °C
Index of Refraction: 1.591
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 177.74
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 80 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 225.3±5.0 cm3

Click to predict properties on the Chemicalize site


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