3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid

C87H62F12O12S2 — CID 58795298

IUPAC3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)109-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)111-74-45-49-76(50-46-74)112(103,104)75-47-12-56(13-48-75)6-3-4-51-108-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)110-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-77(52-63)113(105,106)107/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,105,106,107)
InChIKeyLYOPRVDXDAEXTP-UHFFFAOYSA-N
MW1591.55 g/mol
LogP22.34
Rot. Bonds26

About 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid

3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid (PubChem CID 58795298) has the molecular formula C87H62F12O12S2 and a molecular weight of 1591.55 g/mol. Its IUPAC name is 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
PubChem CID58795298
Molecular FormulaC87H62F12O12S2
Molecular Weight1591.55 g/mol
Exact Mass1590.35
IUPAC Name3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)109-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)111-74-45-49-76(50-46-74)112(103,104)75-47-12-56(13-48-75)6-3-4-51-108-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)110-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-77(52-63)113(105,106)107/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,105,106,107)
InChIKeyLYOPRVDXDAEXTP-UHFFFAOYSA-N
XLogP22.34
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.55
LogP ≤ 522.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid (CID 58795298) is 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The InChIKey is LYOPRVDXDAEXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)109-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)111-74-45-49-76(50-46-74)112(103,104)75-47-12-56(13-48-75)6-3-4-51-108-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)110-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-77(52-63)113(105,106)107/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,105,106,107).
What are the key properties of 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid has a molecular weight of 1591.55 g/mol, XLogP of 22.34, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 58795298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).