ChemSpider 2D Image | R-125689 | C18H20FNO3S

R-125689

  • Molecular FormulaC18H20FNO3S
  • Average mass349.420 Da
  • Monoisotopic mass349.114807 Da
  • ChemSpider ID32698744

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2Z)-{(4R)-1-[(1R)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3-piperidinylidene}acetic acid [ACD/IUPAC Name]
(2Z)-{(4R)-1-[(1R)-2-Cyclopropyl-1-(2-fluorphenyl)-2-oxoethyl]-4-sulfanyl-3-piperidinyliden}essigsäure [German] [ACD/IUPAC Name]
866761-70-8 [RN]
Acetic acid, 2-[(4R)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]-, (2Z)- [ACD/Index Name]
Acide (2Z)-{(4R)-1-[(1R)-2-cyclopropyl-1-(2-fluorophényl)-2-oxoéthyl]-4-sulfanyl-3-pipéridinylidène}acétique [French] [ACD/IUPAC Name]
R-125689
204204-73-9 [RN]
R-138727
UNII-FLN02B3F1J

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

97EDJ67519 [DBID]
UNII:97EDJ67519 [DBID]
UNII-97EDJ67519 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 12.90
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 260.7±5.0 cm3

Click to predict properties on the Chemicalize site


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