ChemSpider 2D Image | (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-H]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one | C27H30FN3O6S2

(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-H]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H30FN3O6S2
  • Average mass575.672 Da
  • Monoisotopic mass575.156006 Da
  • ChemSpider ID25061231

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-1-(4-Fluor-3-methylbenzyl)-4-hydroxy-5-(2-methyl-2-propanyl)-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydro[1,2]thiazolo[4,5-h]isochinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5S)-1-(4-Fluoro-3-methylbenzyl)-4-hydroxy-5-(2-methyl-2-propanyl)-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydro[1,2]thiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
(5S)-1-(4-Fluoro-3-méthylbenzyl)-4-hydroxy-5-(2-méthyl-2-propanyl)-3-[8-(méthylsulfonyl)-1,1-dioxydo-6,7,8,9-tétrahydro[1,2]thiazolo[4,5-h]isoquinoléin-3-yl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-H]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
2H-Pyrrol-2-one, 5-(1,1-dimethylethyl)-1-[(4-fluoro-3-methylphenyl)methyl]-1,5-dihydro-4-hydroxy-3-[6,7,8,9-tetrahydro-8-(methylsulfonyl)-1,1-dioxidoisothiazolo[4,5-h]isoquinolin-3-yl]-, (5S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 791.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.7±3.0 kJ/mol
Flash Point: 432.2±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 145.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 14.59
ACD/KOC (pH 5.5): 120.01
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.07
Polar Surface Area: 141 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 389.3±7.0 cm3

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