ChemSpider 2D Image | {1-[({(1R)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfinyl)methyl]cyclopropyl}acetic acid | C35H36ClNO4S

{1-[({(1R)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfinyl)methyl]cyclopropyl}acetic acid

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID128918924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{1-[({(1R)-1-{3-[(Z)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfinyl)methyl]cyclopropyl}essigsäure [German] [ACD/IUPAC Name]
{1-[({(1R)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfinyl)methyl]cyclopropyl}acetic acid [ACD/IUPAC Name]
Acide {1-[({(1R)-1-{3-[(Z)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfinyl)méthyl]cyclopropyl}acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(Z)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfinyl]methyl]- [ACD/Index Name]
(Z)-Montelukast Sulfoxide
1428511-42-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 818.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 448.8±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 2270.67
ACD/KOC (pH 5.5): 5159.80
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 36.30
ACD/KOC (pH 7.4): 82.48
Polar Surface Area: 107 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 456.3±3.0 cm3

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