5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid

C28H21F9O9S — CID 121444731

About 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid

5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid (PubChem CID 121444731) has the molecular formula C28H21F9O9S and a molecular weight of 704.52 g/mol. Its IUPAC name is 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid
• PubChem CID: 121444731
• Molecular Formula: C28H21F9O9S
• Molecular Weight: 704.52 g/mol
• Exact Mass: 704.08
• IUPAC Name: 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid
• SMILES: CC(O)(CCOC(=O)c1cc2ccc(S(=O)(=O)O)c3cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c4cccc1c4c23)C(F)(F)F
• InChI: InChI=1S/C28H21F9O9S/c1-24(40,26(29,30)31)7-9-45-22(38)16-11-13-5-6-19(47(42,43)44)18-12-17(15-4-2-3-14(16)21(15)20(13)18)23(39)46-10-8-25(41,27(32,33)34)28(35,36)37/h2-6,11-12,40-41H,7-10H2,1H3,(H,42,43,44)
• InChIKey: QNRZZPNDMNLXBF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid?

The IUPAC name of 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid (CID 121444731) is 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid.

What is the SMILES notation for 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid?

The canonical SMILES for 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid is CC(O)(CCOC(=O)c1cc2ccc(S(=O)(=O)O)c3cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c4cccc1c4c23)C(F)(F)F.

What is the InChIKey of 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid?

The InChIKey is QNRZZPNDMNLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O9S/c1-24(40,26(29,30)31)7-9-45-22(38)16-11-13-5-6-19(47(42,43)44)18-12-17(15-4-2-3-14(16)21(15)20(13)18)23(39)46-10-8-25(41,27(32,33)34)28(35,36)37/h2-6,11-12,40-41H,7-10H2,1H3,(H,42,43,44).

What are the key properties of 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid?

5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid has a molecular weight of 704.52 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-9-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylpyrene-1-sulfonic acid is sourced from PubChem (CID 121444731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).