[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate

C8H5AlF6O7S2 — CID 16689064

IUPAC[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[Al](Oc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6O.2CHF3O3S.Al/c7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;/h1-5,7H;2*(H,5,6,7);/q;;;+3/p-3
InChIKeyXVQBNRXBSZNEAM-UHFFFAOYSA-K
MW418.23 g/mol
LogP1.78
Rot. Bonds6

About [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate

[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate (PubChem CID 16689064) has the molecular formula C8H5AlF6O7S2 and a molecular weight of 418.23 g/mol. Its IUPAC name is [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
PubChem CID16689064
Molecular FormulaC8H5AlF6O7S2
Molecular Weight418.23 g/mol
Exact Mass417.92
IUPAC Name[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[Al](Oc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6O.2CHF3O3S.Al/c7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;/h1-5,7H;2*(H,5,6,7);/q;;;+3/p-3
InChIKeyXVQBNRXBSZNEAM-UHFFFAOYSA-K
XLogP1.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449
dimethoxy(phenoxy)alumane
CID 70465239
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate
CID 172703944
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate
CID 10937983
CID 164863138
CID 164863138
trifluoromethylsulfonyl benzoate
CID 11064956
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
[benzenesulfonylmethyl(triphenyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134976892

Frequently Asked Questions

What is the IUPAC name of [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate?
The IUPAC name of [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate (CID 16689064) is [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate is O=S(=O)(O[Al](Oc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate?
The InChIKey is XVQBNRXBSZNEAM-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O.2CHF3O3S.Al/c7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;/h1-5,7H;2*(H,5,6,7);/q;;;+3/p-3.
What are the key properties of [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate?
[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate has a molecular weight of 418.23 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate is sourced from PubChem (CID 16689064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).