ChemSpider 2D Image | 3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate | C27H33BrO5S

3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate

  • Molecular FormulaC27H33BrO5S
  • Average mass549.517 Da
  • Monoisotopic mass548.123169 Da
  • ChemSpider ID227515
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

21170-34-3 [RN]
3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate [ACD/IUPAC Name]
3,20-Dioxopregn-4-en-21-yl-4-brombenzolsulfonat [German] [ACD/IUPAC Name]
4-Bromobenzènesulfonate de 3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-bromo-, 3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl 4-bromobenzenesulfonate
CHEMBL387152
NSC 88915
NSC-8891
Pregn-4-ene-3,20-dione, 21-[[(4-bromophenyl)sulfonyl]oxy]-

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

NCI60_041972 [DBID]
NSC88915 [DBID]
NSC-88915 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5508.87
ACD/KOC (pH 5.5): 16574.66
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5508.87
ACD/KOC (pH 7.4): 16574.66
Polar Surface Area: 86 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

Click to predict properties on the Chemicalize site






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