4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol

C28H18F6O8S2 — CID 155313256

IUPAC4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H18F6O8S2/c29-25(30)26(31,32)28(34,42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(36)4-12-22)27(25,33)41-19-5-13-23(14-6-19)43(37,38)21-9-1-17(35)2-10-21/h1-16,35-36H
InChIKeyOIZOVDWUDONKOW-UHFFFAOYSA-N
MW660.57 g/mol
LogP5.84
Rot. Bonds8

About 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol

4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol (PubChem CID 155313256) has the molecular formula C28H18F6O8S2 and a molecular weight of 660.57 g/mol. Its IUPAC name is 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol
PubChem CID155313256
Molecular FormulaC28H18F6O8S2
Molecular Weight660.57 g/mol
Exact Mass660.03
IUPAC Name4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H18F6O8S2/c29-25(30)26(31,32)28(34,42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(36)4-12-22)27(25,33)41-19-5-13-23(14-6-19)43(37,38)21-9-1-17(35)2-10-21/h1-16,35-36H
InChIKeyOIZOVDWUDONKOW-UHFFFAOYSA-N
XLogP5.84
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene
CID 164800259
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
CID 70636806
CID 70636806
4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
CID 7158824
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
[4-(4-hydroxyphenyl)sulfonylphenyl] cyanate
CID 21395860
4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol
CID 67017164
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
acetic acid;4-(4-hydroxyphenyl)sulfonylphenol
CID 71431961

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol?
The IUPAC name of 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol (CID 155313256) is 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol is O=S(=O)(c1ccc(O)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol?
The InChIKey is OIZOVDWUDONKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6O8S2/c29-25(30)26(31,32)28(34,42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(36)4-12-22)27(25,33)41-19-5-13-23(14-6-19)43(37,38)21-9-1-17(35)2-10-21/h1-16,35-36H.
What are the key properties of 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol?
4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol has a molecular weight of 660.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol is sourced from PubChem (CID 155313256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).