3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid

C26H21F9O9S — CID 121444740

About 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid

3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid (PubChem CID 121444740) has the molecular formula C26H21F9O9S and a molecular weight of 680.49 g/mol. Its IUPAC name is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid.

Molecular Properties

• Compound Name: 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid
• PubChem CID: 121444740
• Molecular Formula: C26H21F9O9S
• Molecular Weight: 680.49 g/mol
• Exact Mass: 680.08
• IUPAC Name: 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid
• SMILES: CC(O)(CCOC(=O)c1ccc2c(S(=O)(=O)O)c3ccc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc3cc2c1)C(F)(F)F
• InChI: InChI=1S/C26H21F9O9S/c1-22(38,24(27,28)29)6-8-43-20(36)13-2-4-17-15(10-13)12-16-11-14(3-5-18(16)19(17)45(40,41)42)21(37)44-9-7-23(39,25(30,31)32)26(33,34)35/h2-5,10-12,38-39H,6-9H2,1H3,(H,40,41,42)
• InChIKey: MTWOIWUOCMQEMN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid?

The IUPAC name of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid (CID 121444740) is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid.

What is the SMILES notation for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid?

The canonical SMILES for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid is CC(O)(CCOC(=O)c1ccc2c(S(=O)(=O)O)c3ccc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc3cc2c1)C(F)(F)F.

What is the InChIKey of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid?

The InChIKey is MTWOIWUOCMQEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F9O9S/c1-22(38,24(27,28)29)6-8-43-20(36)13-2-4-17-15(10-13)12-16-11-14(3-5-18(16)19(17)45(40,41)42)21(37)44-9-7-23(39,25(30,31)32)26(33,34)35/h2-5,10-12,38-39H,6-9H2,1H3,(H,40,41,42).

What are the key properties of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid?

3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid has a molecular weight of 680.49 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-9-sulfonic acid is sourced from PubChem (CID 121444740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).