4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol

C28H20F6O5S — CID 88916269

IUPAC4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H20F6O5S/c1-38-21-8-2-18(3-9-21)26(27(29,30)31,28(32,33)34)19-4-10-22(11-5-19)39-23-12-16-25(17-13-23)40(36,37)24-14-6-20(35)7-15-24/h2-17,35H,1H3
InChIKeyRENXMUAAFCRYDE-UHFFFAOYSA-N
MW582.52 g/mol
LogP7.44
Rot. Bonds7

About 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol

4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol (PubChem CID 88916269) has the molecular formula C28H20F6O5S and a molecular weight of 582.52 g/mol. Its IUPAC name is 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol
PubChem CID88916269
Molecular FormulaC28H20F6O5S
Molecular Weight582.52 g/mol
Exact Mass582.09
IUPAC Name4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H20F6O5S/c1-38-21-8-2-18(3-9-21)26(27(29,30)31,28(32,33)34)19-4-10-22(11-5-19)39-23-12-16-25(17-13-23)40(36,37)24-14-6-20(35)7-15-24/h2-17,35H,1H3
InChIKeyRENXMUAAFCRYDE-UHFFFAOYSA-N
XLogP7.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol (CID 88916269) is 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The InChIKey is RENXMUAAFCRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O5S/c1-38-21-8-2-18(3-9-21)26(27(29,30)31,28(32,33)34)19-4-10-22(11-5-19)39-23-12-16-25(17-13-23)40(36,37)24-14-6-20(35)7-15-24/h2-17,35H,1H3.
What are the key properties of 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol?
4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol has a molecular weight of 582.52 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 88916269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).