aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)

C24H18AlF21O21S6 — CID 173238219

IUPACaluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Al+3].[O-]c1cccc(F)c1.[O-]c1cccc(F)c1.[O-]c1cccc(F)c1
InChIInChI=1S/3C6H5FO.6CHF3O3S.Al/c3*7-5-2-1-3-6(8)4-5;6*2-1(3,4)8(5,6)7;/h3*1-4,8H;6*(H,5,6,7);/q;;;;;;;;;+3/p-3
InChIKeyDROOIPASSIOFPJ-UHFFFAOYSA-K
MW1260.73 g/mol
LogP4.68
Rot. Bonds

About aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)

aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid) (PubChem CID 173238219) has the molecular formula C24H18AlF21O21S6 and a molecular weight of 1260.73 g/mol. Its IUPAC name is aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namealuminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)
PubChem CID173238219
Molecular FormulaC24H18AlF21O21S6
Molecular Weight1260.73 g/mol
Exact Mass1259.81
IUPAC Namealuminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Al+3].[O-]c1cccc(F)c1.[O-]c1cccc(F)c1.[O-]c1cccc(F)c1
InChIInChI=1S/3C6H5FO.6CHF3O3S.Al/c3*7-5-2-1-3-6(8)4-5;6*2-1(3,4)8(5,6)7;/h3*1-4,8H;6*(H,5,6,7);/q;;;;;;;;;+3/p-3
InChIKeyDROOIPASSIOFPJ-UHFFFAOYSA-K
XLogP4.68
TPSA395.40 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.73
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)?
The IUPAC name of aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid) (CID 173238219) is aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid).
What is the SMILES notation for aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)?
The canonical SMILES for aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid) is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Al+3].[O-]c1cccc(F)c1.[O-]c1cccc(F)c1.[O-]c1cccc(F)c1.
What is the InChIKey of aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)?
The InChIKey is DROOIPASSIOFPJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5FO.6CHF3O3S.Al/c3*7-5-2-1-3-6(8)4-5;6*2-1(3,4)8(5,6)7;/h3*1-4,8H;6*(H,5,6,7);/q;;;;;;;;;+3/p-3.
What are the key properties of aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)?
aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid) has a molecular weight of 1260.73 g/mol, XLogP of 4.68, 0 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 173238219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).