4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid

C93H59F13O16S3 — CID 59648950

IUPAC4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(C(c%11ccc(O)cc%11)(C(F)(F)F)C(F)(F)F)cc%10)cc9)cc8)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5)cc4)cc3)(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C93H59F13O16S3/c94-69-25-1-57(2-26-69)85(108)58-3-29-71(30-4-58)118-74-35-11-61(12-36-74)87(63-21-49-83(50-22-63)124(112,113)114,64-23-51-84(52-24-64)125(115,116)117)62-13-37-75(38-14-62)119-72-31-5-59(6-32-72)86(109)60-7-33-73(34-8-60)120-76-39-17-67(18-40-76)89(92(101,102)103,93(104,105)106)68-19-43-78(44-20-68)122-80-47-55-82(56-48-80)123(110,111)81-53-45-79(46-54-81)121-77-41-15-66(16-42-77)88(90(95,96)97,91(98,99)100)65-9-27-70(107)28-10-65/h1-56,107H,(H,112,113,114)(H,115,116,117)
InChIKeyGLXUMRBVLKTZBG-UHFFFAOYSA-N
MW1775.65 g/mol
LogP23.49
Rot. Bonds26

About 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid

4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid (PubChem CID 59648950) has the molecular formula C93H59F13O16S3 and a molecular weight of 1775.65 g/mol. Its IUPAC name is 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
PubChem CID59648950
Molecular FormulaC93H59F13O16S3
Molecular Weight1775.65 g/mol
Exact Mass1774.28
IUPAC Name4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(C(c%11ccc(O)cc%11)(C(F)(F)F)C(F)(F)F)cc%10)cc9)cc8)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5)cc4)cc3)(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C93H59F13O16S3/c94-69-25-1-57(2-26-69)85(108)58-3-29-71(30-4-58)118-74-35-11-61(12-36-74)87(63-21-49-83(50-22-63)124(112,113)114,64-23-51-84(52-24-64)125(115,116)117)62-13-37-75(38-14-62)119-72-31-5-59(6-32-72)86(109)60-7-33-73(34-8-60)120-76-39-17-67(18-40-76)89(92(101,102)103,93(104,105)106)68-19-43-78(44-20-68)122-80-47-55-82(56-48-80)123(110,111)81-53-45-79(46-54-81)121-77-41-15-66(16-42-77)88(90(95,96)97,91(98,99)100)65-9-27-70(107)28-10-65/h1-56,107H,(H,112,113,114)(H,115,116,117)
InChIKeyGLXUMRBVLKTZBG-UHFFFAOYSA-N
XLogP23.49
TPSA243.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.65
LogP ≤ 523.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid (CID 59648950) is 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid is O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(C(c%11ccc(O)cc%11)(C(F)(F)F)C(F)(F)F)cc%10)cc9)cc8)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5)cc4)cc3)(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The InChIKey is GLXUMRBVLKTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H59F13O16S3/c94-69-25-1-57(2-26-69)85(108)58-3-29-71(30-4-58)118-74-35-11-61(12-36-74)87(63-21-49-83(50-22-63)124(112,113)114,64-23-51-84(52-24-64)125(115,116)117)62-13-37-75(38-14-62)119-72-31-5-59(6-32-72)86(109)60-7-33-73(34-8-60)120-76-39-17-67(18-40-76)89(92(101,102)103,93(104,105)106)68-19-43-78(44-20-68)122-80-47-55-82(56-48-80)123(110,111)81-53-45-79(46-54-81)121-77-41-15-66(16-42-77)88(90(95,96)97,91(98,99)100)65-9-27-70(107)28-10-65/h1-56,107H,(H,112,113,114)(H,115,116,117).
What are the key properties of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid has a molecular weight of 1775.65 g/mol, XLogP of 23.49, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 59648950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).