aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)

C9H13AlF6O8S2 — CID 158907153

IUPACaluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)
SMILESCOC1CCCC([O-])C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3]
InChIInChI=1S/C7H13O2.2CHF3O3S.Al/c1-9-7-4-2-3-6(8)5-7;2*2-1(3,4)8(5,6)7;/h6-7H,2-5H2,1H3;2*(H,5,6,7);/q-1;;;+3/p-2
InChIKeyJGELXRDIVFTWRO-UHFFFAOYSA-L
MW454.30 g/mol
LogP0.03
Rot. Bonds1

About aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)

aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) (PubChem CID 158907153) has the molecular formula C9H13AlF6O8S2 and a molecular weight of 454.30 g/mol. Its IUPAC name is aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namealuminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)
PubChem CID158907153
Molecular FormulaC9H13AlF6O8S2
Molecular Weight454.30 g/mol
Exact Mass453.98
IUPAC Namealuminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)
SMILESCOC1CCCC([O-])C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3]
InChIInChI=1S/C7H13O2.2CHF3O3S.Al/c1-9-7-4-2-3-6(8)5-7;2*2-1(3,4)8(5,6)7;/h6-7H,2-5H2,1H3;2*(H,5,6,7);/q-1;;;+3/p-2
InChIKeyJGELXRDIVFTWRO-UHFFFAOYSA-L
XLogP0.03
TPSA146.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)?
The IUPAC name of aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) (CID 158907153) is aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate).
What is the SMILES notation for aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)?
The canonical SMILES for aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) is COC1CCCC([O-])C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Al+3].
What is the InChIKey of aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)?
The InChIKey is JGELXRDIVFTWRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H13O2.2CHF3O3S.Al/c1-9-7-4-2-3-6(8)5-7;2*2-1(3,4)8(5,6)7;/h6-7H,2-5H2,1H3;2*(H,5,6,7);/q-1;;;+3/p-2.
What are the key properties of aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)?
aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) has a molecular weight of 454.30 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).