5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

C61H42F6O14S4 — CID 58947788

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58947788) has the molecular formula C61H42F6O14S4 and a molecular weight of 1241.25 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• PubChem CID: 58947788
• Molecular Formula: C61H42F6O14S4
• Molecular Weight: 1241.25 g/mol
• Exact Mass: 1240.14
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(C(=O)c6cccc(C(=O)c7ccc(-c8ccc(S(=O)(=O)c9ccc(C)cc9)cc8)cc7)c6)cc5)cc4)cc3)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
• InChI: InChI=1S/C61H42F6O14S4/c1-37-6-24-49(25-7-37)82(70,71)50-26-16-40(17-27-50)38-8-12-42(13-9-38)57(68)44-4-3-5-45(34-44)58(69)43-14-10-39(11-15-43)41-18-28-51(29-19-41)83(72,73)52-30-22-48(23-31-52)81-54-33-21-47(36-56(54)85(77,78)79)59(60(62,63)64,61(65,66)67)46-20-32-53(80-2)55(35-46)84(74,75)76/h3-36H,1-2H3,(H,74,75,76)(H,77,78,79)
• InChIKey: KRTKRDMIVQCGID-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 229.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.25
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58947788) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(C(=O)c6cccc(C(=O)c7ccc(-c8ccc(S(=O)(=O)c9ccc(C)cc9)cc8)cc7)c6)cc5)cc4)cc3)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The InChIKey is KRTKRDMIVQCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F6O14S4/c1-37-6-24-49(25-7-37)82(70,71)50-26-16-40(17-27-50)38-8-12-42(13-9-38)57(68)44-4-3-5-45(34-44)58(69)43-14-10-39(11-15-43)41-18-28-51(29-19-41)83(72,73)52-30-22-48(23-31-52)81-54-33-21-47(36-56(54)85(77,78)79)59(60(62,63)64,61(65,66)67)46-20-32-53(80-2)55(35-46)84(74,75)76/h3-36H,1-2H3,(H,74,75,76)(H,77,78,79).

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 1241.25 g/mol, XLogP of 13.16, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58947788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).