3,20-Dioxopregn-4-En-21-Yl 4-Bromobenzenesulfonate

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Properties Simple | Detailed

Formula C27H33BrO5S
IUPAC Name [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate
Molecular Mass 549.517 g·mol−1
Heat of Formation -829.5 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 590.47 Å 3
Surface Area 438.38 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • 4-bromobenzenesulfonic acid [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • 4-bromobenzenesulfonic acid [2-keto-2-[(8s,9s,10r,13s,14s,17s)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester
  • [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-bromobenzenesulfonate
CAS Number(s)
  • 21170-34-3
InChIKey ZQNARVKYKGBJES-YNHSGCSHSA-N
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Elements C H S O Br