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.beta.-Estradiol, bis(chlorodifluoroacetate)

View entire compound with spectra: 1 NMR

.beta.-Estradiol, bis(chlorodifluoroacetate)
SpectraBase Compound ID miehN4jfLs
InChI InChI=1S/C22H22Cl2F4O4/c1-20-9-8-14-13-5-3-12(31-18(29)21(23,25)26)10-11(13)2-4-15(14)16(20)6-7-17(20)32-19(30)22(24,27)28/h3,5,10,14-17H,2,4,6-9H2,1H3
InChIKey MUIXWEBVYFRZAW-UHFFFAOYSA-N
Mol Weight 497.31 g/mol
Molecular Formula C22H22Cl2F4O4
Exact Mass 496.083127 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JbB9mxLCbLq
Name .beta.-Estradiol, bis(chlorodifluoroacetate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 496.083127236 u
Formula C22H22Cl2F4O4
InChI InChI=1S/C22H22Cl2F4O4/c1-20-9-8-14-13-5-3-12(31-18(29)21(23,25)26)10-11(13)2-4-15(14)16(20)6-7-17(20)32-19(30)22(24,27)28/h3,5,10,14-17H,2,4,6-9H2,1H3
InChIKey MUIXWEBVYFRZAW-UHFFFAOYSA-N
Molecular Weight 497.314 g/mol
SMILES C12(C(C3CCC4=C(C3CC1)C=CC(=C4)OC(C(F)(F)Cl)=O)CCC2OC(C(F)(F)Cl)=O)C