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

C28H18F12O9S — CID 121447822

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

5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid (PubChem CID 121447822) has the molecular formula C28H18F12O9S and a molecular weight of 758.49 g/mol. Its IUPAC name is 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid
• PubChem CID: 121447822
• Molecular Formula: C28H18F12O9S
• Molecular Weight: 758.49 g/mol
• Exact Mass: 758.05
• IUPAC Name: 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid
• SMILES: O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc2ccc(S(=O)(=O)O)c3cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c4cccc1c4c23
• InChI: InChI=1S/C28H18F12O9S/c29-25(30,31)23(43,26(32,33)34)6-8-48-21(41)15-10-12-4-5-18(50(45,46)47)17-11-16(14-3-1-2-13(15)20(14)19(12)17)22(42)49-9-7-24(44,27(35,36)37)28(38,39)40/h1-5,10-11,43-44H,6-9H2,(H,45,46,47)
• InChIKey: PQNIMPWSHLMNLX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.49
LogP ≤ 5	6.64
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 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid?

The IUPAC name of 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid (CID 121447822) is 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid.

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

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

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

The InChIKey is PQNIMPWSHLMNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F12O9S/c29-25(30,31)23(43,26(32,33)34)6-8-48-21(41)15-10-12-4-5-18(50(45,46)47)17-11-16(14-3-1-2-13(15)20(14)19(12)17)22(42)49-9-7-24(44,27(35,36)37)28(38,39)40/h1-5,10-11,43-44H,6-9H2,(H,45,46,47).

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

5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid has a molecular weight of 758.49 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid is sourced from PubChem (CID 121447822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).