ChemSpider 2D Image | [(3S)-3-(3,4-Dichlorophenyl)-3-{2-[(1S,4's)-2-oxido-3H-spiro[2-benzothiophene-1,1'-cyclohexan]-4'-yl]ethyl}-4-morpholinyl](3,4,5-trimethoxyphenyl)methanone | C35H39Cl2NO6S

[(3S)-3-(3,4-Dichlorophenyl)-3-{2-[(1S,4's)-2-oxido-3H-spiro[2-benzothiophene-1,1'-cyclohexan]-4'-yl]ethyl}-4-morpholinyl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC35H39Cl2NO6S
  • Average mass672.658 Da
  • Monoisotopic mass671.187500 Da
  • ChemSpider ID57642927

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3S)-3-(3,4-Dichlorophenyl)-3-{2-[(1S,4's)-2-oxido-3H-spiro[2-benzothiophene-1,1'-cyclohexan]-4'-yl]ethyl}-4-morpholinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[(3S)-3-(3,4-Dichlorophényl)-3-{2-[(1S,4's)-2-oxydo-3H-spiro[2-benzothiophene-1,1'-cyclohexan]-4'-yl]éthyl}-4-morpholinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[(3S)-3-(3,4-Dichlorphenyl)-3-{2-[(1S,4's)-2-oxido-3H-spiro[2-benzothiophene-1,1'-cyclohexan]-4'-yl]ethyl}-4-morpholinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [(3S)-3-(3,4-dichlorophenyl)-3-[2-(2-oxidospiro[benzo[c]thiophene-1(3H),1'-cyclohexan]-4'-yl)ethyl]-4-morpholinyl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 844.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 464.3±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 178.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67344.47
ACD/KOC (pH 5.5): 99467.05
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67344.47
ACD/KOC (pH 7.4): 99467.05
Polar Surface Area: 94 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 486.7±5.0 cm3

Click to predict properties on the Chemicalize site


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