aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)

C8H4AlF7O7S2 — CID 158327845

IUPACaluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3].[O-]c1cccc(F)c1
InChIInChI=1S/C6H5FO.2CHF3O3S.Al/c7-5-2-1-3-6(8)4-5;2*2-1(3,4)8(5,6)7;/h1-4,8H;2*(H,5,6,7);/q;;;+3/p-3
InChIKeyGPQAUGOOKNFUAQ-UHFFFAOYSA-K
MW436.22 g/mol
LogP0.62
Rot. Bonds

About aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)

aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate) (PubChem CID 158327845) has the molecular formula C8H4AlF7O7S2 and a molecular weight of 436.22 g/mol. Its IUPAC name is aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namealuminum;3-fluorophenolate;bis(trifluoromethanesulfonate)
PubChem CID158327845
Molecular FormulaC8H4AlF7O7S2
Molecular Weight436.22 g/mol
Exact Mass435.91
IUPAC Namealuminum;3-fluorophenolate;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3].[O-]c1cccc(F)c1
InChIInChI=1S/C6H5FO.2CHF3O3S.Al/c7-5-2-1-3-6(8)4-5;2*2-1(3,4)8(5,6)7;/h1-4,8H;2*(H,5,6,7);/q;;;+3/p-3
InChIKeyGPQAUGOOKNFUAQ-UHFFFAOYSA-K
XLogP0.62
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

aluminum;tris(3-fluorophenolate);hexakis(trifluoromethanesulfonic acid)
CID 173238219
(4-fluorophenyl)phosphanium;trifluoromethanesulfonate
CID 161160029
1,3-difluorobenzene;sulfuryl dichloride
CID 87166886
iodobenzene;trifluoromethanesulfonate
CID 18458510
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
1,3-difluorobenzene;methanol
CID 144994633
1,3-difluorobenzene;formic acid
CID 158586074
sodium 3-(trifluoromethylsulfanyl)phenolate
CID 23722271
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383

Frequently Asked Questions

What is the IUPAC name of aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)?
The IUPAC name of aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate) (CID 158327845) is aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate).
What is the SMILES notation for aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)?
The canonical SMILES for aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3].[O-]c1cccc(F)c1.
What is the InChIKey of aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)?
The InChIKey is GPQAUGOOKNFUAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H5FO.2CHF3O3S.Al/c7-5-2-1-3-6(8)4-5;2*2-1(3,4)8(5,6)7;/h1-4,8H;2*(H,5,6,7);/q;;;+3/p-3.
What are the key properties of aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate)?
aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate) has a molecular weight of 436.22 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-fluorophenolate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).