ChemSpider 2D Image | S-(Chloromethyl) (6alpha,11beta,16beta,17alpha)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioate | C22H27ClF2O4S

S-(Chloromethyl) (6α,11β,16β,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioate

  • Molecular FormulaC22H27ClF2O4S
  • Average mass460.962 Da
  • Monoisotopic mass460.128662 Da
  • ChemSpider ID103848273

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(6α,11β,16β,17α)-6,9-Difluoro-11,17-dihydroxy-16-méthyl-3-oxoandrosta-1,4-diène-17-carbothioate de S-(chlorométhyle) [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, S-(chloromethyl) ester, (6α,11β,16β,17α)- [ACD/Index Name]
S-(Chlormethyl)-(6α,11β,16β,17α)-6,9-difluor-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-carbothioat [German] [ACD/IUPAC Name]
S-(Chloromethyl) (6α,11β,16β,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioate [ACD/IUPAC Name]
87556-66-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.41
ACD/KOC (pH 5.5): 1300.93
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.41
ACD/KOC (pH 7.4): 1300.85
Polar Surface Area: 100 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 329.5±5.0 cm3

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