[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate

C17H26AlF3O4S — CID 134992041

IUPAC[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)c(O[Al](C)OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.CHF3O3S.CH3.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2-1(3,4)8(5,6)7;;/h8-9,16H,1-7H3;(H,5,6,7);1H3;/q;;;+2/p-2
InChIKeyRKAIPMJITAKNNM-UHFFFAOYSA-L
MW410.43 g/mol
LogP4.95
Rot. Bonds4

About [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate

[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate (PubChem CID 134992041) has the molecular formula C17H26AlF3O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate
PubChem CID134992041
Molecular FormulaC17H26AlF3O4S
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)c(O[Al](C)OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.CHF3O3S.CH3.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2-1(3,4)8(5,6)7;;/h8-9,16H,1-7H3;(H,5,6,7);1H3;/q;;;+2/p-2
InChIKeyRKAIPMJITAKNNM-UHFFFAOYSA-L
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092
(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
CID 139981458
bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
CID 141049928
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608

Frequently Asked Questions

What is the IUPAC name of [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate?
The IUPAC name of [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate (CID 134992041) is [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate?
The canonical SMILES for [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate is Cc1cc(C(C)(C)C)c(O[Al](C)OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate?
The InChIKey is RKAIPMJITAKNNM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O.CHF3O3S.CH3.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2-1(3,4)8(5,6)7;;/h8-9,16H,1-7H3;(H,5,6,7);1H3;/q;;;+2/p-2.
What are the key properties of [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate?
[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate has a molecular weight of 410.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134992041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).