sulfonatooxy sulfate;bis(tetrabutylazanium)

C32H72N2O8S2 — CID 11017850

IUPACsulfonatooxy sulfate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)[O-]
InChIInChI=1S/2C16H36N.H2O8S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)7-8-10(4,5)6/h2*5-16H2,1-4H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyWTEHZLSBCPFRHB-UHFFFAOYSA-L
MW677.07 g/mol
LogP7.86
Rot. Bonds27

About sulfonatooxy sulfate;bis(tetrabutylazanium)

sulfonatooxy sulfate;bis(tetrabutylazanium) (PubChem CID 11017850) has the molecular formula C32H72N2O8S2 and a molecular weight of 677.07 g/mol. Its IUPAC name is sulfonatooxy sulfate;bis(tetrabutylazanium).

Molecular Properties

Compound Namesulfonatooxy sulfate;bis(tetrabutylazanium)
PubChem CID11017850
Molecular FormulaC32H72N2O8S2
Molecular Weight677.07 g/mol
Exact Mass676.47
IUPAC Namesulfonatooxy sulfate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)[O-]
InChIInChI=1S/2C16H36N.H2O8S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)7-8-10(4,5)6/h2*5-16H2,1-4H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyWTEHZLSBCPFRHB-UHFFFAOYSA-L
XLogP7.86
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfonatooxy sulfate;bis(tetrabutylazanium)?
The IUPAC name of sulfonatooxy sulfate;bis(tetrabutylazanium) (CID 11017850) is sulfonatooxy sulfate;bis(tetrabutylazanium).
What is the SMILES notation for sulfonatooxy sulfate;bis(tetrabutylazanium)?
The canonical SMILES for sulfonatooxy sulfate;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)[O-].
What is the InChIKey of sulfonatooxy sulfate;bis(tetrabutylazanium)?
The InChIKey is WTEHZLSBCPFRHB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.H2O8S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)7-8-10(4,5)6/h2*5-16H2,1-4H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2.
What are the key properties of sulfonatooxy sulfate;bis(tetrabutylazanium)?
sulfonatooxy sulfate;bis(tetrabutylazanium) has a molecular weight of 677.07 g/mol, XLogP of 7.86, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sulfonatooxy sulfate;bis(tetrabutylazanium) is sourced from PubChem (CID 11017850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).