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Hexestrol, o,o'-di(heptafluorobutyryl)-

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Hexestrol, o,o'-di(heptafluorobutyryl)-
SpectraBase Compound ID 7pj8s3PRvNW
InChI InChI=1S/C26H20F14O4/c1-3-17(13-5-9-15(10-6-13)43-19(41)21(27,28)23(31,32)25(35,36)37)18(4-2)14-7-11-16(12-8-14)44-20(42)22(29,30)24(33,34)26(38,39)40/h5-12,17-18H,3-4H2,1-2H3
InChIKey SCYVAESPKOTGQM-UHFFFAOYSA-N
Mol Weight 662.42 g/mol
Molecular Formula C26H20F14O4
Exact Mass 662.113803 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 89q9NmKEkZt
Name Hexestrol, o,o'-di(heptafluorobutyryl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 662.113803402 u
Formula C26H20F14O4
InChI InChI=1S/C26H20F14O4/c1-3-17(13-5-9-15(10-6-13)43-19(41)21(27,28)23(31,32)25(35,36)37)18(4-2)14-7-11-16(12-8-14)44-20(42)22(29,30)24(33,34)26(38,39)40/h5-12,17-18H,3-4H2,1-2H3
InChIKey SCYVAESPKOTGQM-UHFFFAOYSA-N
Molecular Weight 662.420 g/mol
SMILES C1=CC(=CC=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(CC)C(C1=CC=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)CC