4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid

C87H59FO20S5 — CID 59648949

IUPAC4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(S(=O)(=O)c%11ccc(O)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C87H59FO20S5/c88-65-17-1-57(2-18-65)85(90)58-3-21-67(22-4-58)104-70-27-9-61(10-28-70)87(63-13-41-83(42-14-63)112(98,99)100,64-15-43-84(44-16-64)113(101,102)103)62-11-29-71(30-12-62)105-68-23-5-59(6-24-68)86(91)60-7-25-69(26-8-60)106-72-31-49-79(50-32-72)110(94,95)80-51-37-75(38-52-80)108-76-39-55-82(56-40-76)111(96,97)81-53-35-74(36-54-81)107-73-33-47-78(48-34-73)109(92,93)77-45-19-66(89)20-46-77/h1-56,89H,(H,98,99,100)(H,101,102,103)
InChIKeyNHAWDDFWARXXIU-UHFFFAOYSA-N
MW1603.74 g/mol
LogP18.33
Rot. Bonds26

About 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid

4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid (PubChem CID 59648949) has the molecular formula C87H59FO20S5 and a molecular weight of 1603.74 g/mol. Its IUPAC name is 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
PubChem CID59648949
Molecular FormulaC87H59FO20S5
Molecular Weight1603.74 g/mol
Exact Mass1602.22
IUPAC Name4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(S(=O)(=O)c%11ccc(O)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C87H59FO20S5/c88-65-17-1-57(2-18-65)85(90)58-3-21-67(22-4-58)104-70-27-9-61(10-28-70)87(63-13-41-83(42-14-63)112(98,99)100,64-15-43-84(44-16-64)113(101,102)103)62-11-29-71(30-12-62)105-68-23-5-59(6-24-68)86(91)60-7-25-69(26-8-60)106-72-31-49-79(50-32-72)110(94,95)80-51-37-75(38-52-80)108-76-39-55-82(56-40-76)111(96,97)81-53-35-74(36-54-81)107-73-33-47-78(48-34-73)109(92,93)77-45-19-66(89)20-46-77/h1-56,89H,(H,98,99,100)(H,101,102,103)
InChIKeyNHAWDDFWARXXIU-UHFFFAOYSA-N
XLogP18.33
TPSA311.68 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.74
LogP ≤ 518.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]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-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid (CID 59648949) is 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]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-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid is O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(S(=O)(=O)c9ccc(Oc%10ccc(S(=O)(=O)c%11ccc(O)cc%11)cc%10)cc9)cc8)cc7)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-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
The InChIKey is NHAWDDFWARXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H59FO20S5/c88-65-17-1-57(2-18-65)85(90)58-3-21-67(22-4-58)104-70-27-9-61(10-28-70)87(63-13-41-83(42-14-63)112(98,99)100,64-15-43-84(44-16-64)113(101,102)103)62-11-29-71(30-12-62)105-68-23-5-59(6-24-68)86(91)60-7-25-69(26-8-60)106-72-31-49-79(50-32-72)110(94,95)80-51-37-75(38-52-80)108-76-39-55-82(56-40-76)111(96,97)81-53-35-74(36-54-81)107-73-33-47-78(48-34-73)109(92,93)77-45-19-66(89)20-46-77/h1-56,89H,(H,98,99,100)(H,101,102,103).
What are the key properties of 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid?
4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid has a molecular weight of 1603.74 g/mol, XLogP of 18.33, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 59648949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).