ChemSpider 2D Image | (3S)-4-(4-{[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid | C25H32O6S

(3S)-4-(4-{[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid

  • Molecular FormulaC25H32O6S
  • Average mass460.583 Da
  • Monoisotopic mass460.191956 Da
  • ChemSpider ID25062731

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S)-4-(4-{[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid [ACD/IUPAC Name]
(3S)-4-(4-{[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutansäure [German] [ACD/IUPAC Name]
Acide (3S)-4-(4-{[3-(4-acétyl-3-hydroxy-2-propylphénoxy)propyl]sulfanyl}phényl)-4-hydroxy-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]thio]-γ-hydroxy-β-methyl-, (βS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1205015/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 541.21
ACD/KOC (pH 5.5): 1681.53
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 8.49
ACD/KOC (pH 7.4): 26.39
Polar Surface Area: 129 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 367.1±5.0 cm3

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