ChemSpider 2D Image | UNII:PND36Y6B5I | C35H36ClNO4S

UNII:PND36Y6B5I

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID32700733

  • 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-(Carboxymethyl)cyclopropyl]methyl}{(1R)-1-{3-[(E)-2-(7-chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfoniumolat [German] [ACD/IUPAC Name]
{[1-(Carboxyméthyl)cyclopropyl]méthyl}{(1R)-1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfoniumolate [French] [ACD/IUPAC Name]
{[1-(Carboxymethyl)cyclopropyl]methyl}{(1R)-1-{3-[(E)-2-(7-chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfoniumolate [ACD/IUPAC Name]
909849-96-3 [RN]
Montelukast Sulfoxide
Sulfonium, [[1-(carboxymethyl)cyclopropyl]methyl][(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]hydroxy-, inner salt [ACD/Index Name]
UNII:PND36Y6B5I
1152185-58-4 [RN]
Montelukast Sulfoxide (Mixture of Diastereomers)

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 93 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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