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

C68H46F6O13S2 — CID 58782441

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

5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid (PubChem CID 58782441) has the molecular formula C68H46F6O13S2 and a molecular weight of 1249.22 g/mol. Its IUPAC name is 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
• PubChem CID: 58782441
• Molecular Formula: C68H46F6O13S2
• Molecular Weight: 1249.22 g/mol
• Exact Mass: 1248.23
• IUPAC Name: 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(Oc%10ccc(S(=O)(=O)O)cc%10)c(S(=O)(=O)O)c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C68H46F6O13S2/c1-41-3-6-44(7-4-41)63(75)46-13-23-52(24-14-46)84-55-29-19-50(20-30-55)66(67(69,70)71,68(72,73)74)51-21-31-56(32-22-51)85-53-25-15-47(16-26-53)64(76)45-11-9-43(10-12-45)49-8-5-42(2)60(39-49)65(77)48-17-27-54(28-18-48)86-58-35-38-61(62(40-58)89(81,82)83)87-57-33-36-59(37-34-57)88(78,79)80/h3-40H,1-2H3,(H,78,79,80)(H,81,82,83)
• InChIKey: ZKABPKDBUGGGEJ-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.22
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?

The IUPAC name of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid (CID 58782441) is 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid.

What is the SMILES notation for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?

The canonical SMILES for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(Oc%10ccc(S(=O)(=O)O)cc%10)c(S(=O)(=O)O)c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?

The InChIKey is ZKABPKDBUGGGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46F6O13S2/c1-41-3-6-44(7-4-41)63(75)46-13-23-52(24-14-46)84-55-29-19-50(20-30-55)66(67(69,70)71,68(72,73)74)51-21-31-56(32-22-51)85-53-25-15-47(16-26-53)64(76)45-11-9-43(10-12-45)49-8-5-42(2)60(39-49)65(77)48-17-27-54(28-18-48)86-58-35-38-61(62(40-58)89(81,82)83)87-57-33-36-59(37-34-57)88(78,79)80/h3-40H,1-2H3,(H,78,79,80)(H,81,82,83).

What are the key properties of 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid?

5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid has a molecular weight of 1249.22 g/mol, XLogP of 16.74, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-(4-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 58782441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).