6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

C21H13F6NO6S — CID 140782552

About 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (PubChem CID 140782552) has the molecular formula C21H13F6NO6S and a molecular weight of 521.39 g/mol. Its IUPAC name is 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
• PubChem CID: 140782552
• Molecular Formula: C21H13F6NO6S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 521.04
• IUPAC Name: 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
• SMILES: [C-]#[N+]c1ccc2cc3c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc3cc2c1
• InChI: InChI=1S/C21H13F6NO6S/c1-28-15-3-2-11-9-16-13(6-12(11)8-15)7-14(10-17(16)35(31,32)33)18(29)34-5-4-19(30,20(22,23)24)21(25,26)27/h2-3,6-10,30H,4-5H2,(H,31,32,33)
• InChIKey: LBAHZUFCPIHBAJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?

The IUPAC name of 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (CID 140782552) is 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.

What is the SMILES notation for 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?

The canonical SMILES for 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is [C-]#[N+]c1ccc2cc3c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc3cc2c1.

What is the InChIKey of 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?

The InChIKey is LBAHZUFCPIHBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO6S/c1-28-15-3-2-11-9-16-13(6-12(11)8-15)7-14(10-17(16)35(31,32)33)18(29)34-5-4-19(30,20(22,23)24)21(25,26)27/h2-3,6-10,30H,4-5H2,(H,31,32,33).

What are the key properties of 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?

6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid has a molecular weight of 521.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is sourced from PubChem (CID 140782552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).