1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene

C28H16F8O6S2 — CID 164800259

IUPAC1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H16F8O6S2/c29-17-1-9-21(10-2-17)43(37,38)23-13-5-19(6-14-23)41-27(35)25(31,32)26(33,34)28(27,36)42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(30)4-12-22/h1-16H
InChIKeyQHMHGDBSDIPPCC-UHFFFAOYSA-N
MW664.55 g/mol
LogP6.70
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene

1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene (PubChem CID 164800259) has the molecular formula C28H16F8O6S2 and a molecular weight of 664.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene
PubChem CID164800259
Molecular FormulaC28H16F8O6S2
Molecular Weight664.55 g/mol
Exact Mass664.03
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H16F8O6S2/c29-17-1-9-21(10-2-17)43(37,38)23-13-5-19(6-14-23)41-27(35)25(31,32)26(33,34)28(27,36)42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(30)4-12-22/h1-16H
InChIKeyQHMHGDBSDIPPCC-UHFFFAOYSA-N
XLogP6.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene (CID 164800259) is 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene is O=S(=O)(c1ccc(F)cc1)c1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene?
The InChIKey is QHMHGDBSDIPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F8O6S2/c29-17-1-9-21(10-2-17)43(37,38)23-13-5-19(6-14-23)41-27(35)25(31,32)26(33,34)28(27,36)42-20-7-15-24(16-8-20)44(39,40)22-11-3-18(30)4-12-22/h1-16H.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene?
1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene has a molecular weight of 664.55 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene is sourced from PubChem (CID 164800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).