5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid

C35H34F6O10S3 — CID 88960516

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid (PubChem CID 88960516) has the molecular formula C35H34F6O10S3 and a molecular weight of 824.84 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid
• PubChem CID: 88960516
• Molecular Formula: C35H34F6O10S3
• Molecular Weight: 824.84 g/mol
• Exact Mass: 824.12
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid
• SMILES: CCC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)C)cc4)cc3)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
• InChI: InChI=1S/C35H34F6O10S3/c1-6-32(4,5)51-29-18-10-24(20-31(29)54(47,48)49)33(34(36,37)38,35(39,40)41)23-9-17-28(30(19-23)53(44,45)46)50-25-11-15-27(16-12-25)52(42,43)26-13-7-22(8-14-26)21(2)3/h7-21H,6H2,1-5H3,(H,44,45,46)(H,47,48,49)
• InChIKey: WNEYGPGELPCQHY-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.84
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid (CID 88960516) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid is CCC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)C)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-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid?

The InChIKey is WNEYGPGELPCQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O10S3/c1-6-32(4,5)51-29-18-10-24(20-31(29)54(47,48)49)33(34(36,37)38,35(39,40)41)23-9-17-28(30(19-23)53(44,45)46)50-25-11-15-27(16-12-25)52(42,43)26-13-7-22(8-14-26)21(2)3/h7-21H,6H2,1-5H3,(H,44,45,46)(H,47,48,49).

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid?

5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid has a molecular weight of 824.84 g/mol, XLogP of 8.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid is sourced from PubChem (CID 88960516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).