3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid

C20H14F6O9S2 — CID 121444694

About 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid (PubChem CID 121444694) has the molecular formula C20H14F6O9S2 and a molecular weight of 576.45 g/mol. Its IUPAC name is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
• PubChem CID: 121444694
• Molecular Formula: C20H14F6O9S2
• Molecular Weight: 576.45 g/mol
• Exact Mass: 576.00
• IUPAC Name: 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
• SMILES: O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc3cccc(S(=O)(=O)O)c3cc2c1
• InChI: InChI=1S/C20H14F6O9S2/c21-19(22,23)18(28,20(24,25)26)4-5-35-17(27)12-6-11-8-13-10(2-1-3-15(13)36(29,30)31)7-14(11)16(9-12)37(32,33)34/h1-3,6-9,28H,4-5H2,(H,29,30,31)(H,32,33,34)
• InChIKey: FWMGVNDNPHZLNK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 155.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid?

The IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid (CID 121444694) is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid.

What is the SMILES notation for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid?

The canonical SMILES for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc3cccc(S(=O)(=O)O)c3cc2c1.

What is the InChIKey of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid?

The InChIKey is FWMGVNDNPHZLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O9S2/c21-19(22,23)18(28,20(24,25)26)4-5-35-17(27)12-6-11-8-13-10(2-1-3-15(13)36(29,30)31)7-14(11)16(9-12)37(32,33)34/h1-3,6-9,28H,4-5H2,(H,29,30,31)(H,32,33,34).

What are the key properties of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid?

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid has a molecular weight of 576.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid is sourced from PubChem (CID 121444694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).