ChemSpider 2D Image | [(1S)-1-(5-Chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)vinyl]amino}-2-oxoethyl]methylphosphinic acid | C19H15ClF2NO3PS

[(1S)-1-(5-Chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)vinyl]amino}-2-oxoethyl]methylphosphinic acid

  • Molecular FormulaC19H15ClF2NO3PS
  • Average mass441.816 Da
  • Monoisotopic mass441.016693 Da
  • ChemSpider ID25058727

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
[(1S)-1-(5-Chlor-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorphenyl)vinyl]amino}-2-oxoethyl]methylphosphinsäure [German] [ACD/IUPAC Name]
[(1S)-1-(5-Chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)vinyl]amino}-2-oxoethyl]methylphosphinic acid [ACD/IUPAC Name]
Acide [(1S)-1-(5-chloro-1-benzothiophén-3-yl)-2-{[(E)-2-(3,4-difluorophényl)vinyl]amino}-2-oxoéthyl]méthylphosphinique [French] [ACD/IUPAC Name]
Phosphinic acid, P-[(1S)-1-(5-chlorobenzo[b]thien-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]-P-methyl- [ACD/Index Name]
N7O

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

Density: 1.5±0.1 g/cm3
Boiling Point: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.0±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 104 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 296.4±3.0 cm3

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