Sulfooxy sulfate;tetrabutylazanium

C₁₆H₃₇NO₈S₂ — CID 21202877

About Sulfooxy sulfate;tetrabutylazanium

Sulfooxy sulfate;tetrabutylazanium (PubChem CID 21202877) has the molecular formula C₁₆H₃₇NO₈S₂ and a molecular weight of 435.61 g/mol. Its IUPAC name is sulfooxy sulfate;tetrabutylazanium.

Molecular Properties

• Compound Name: Sulfooxy sulfate;tetrabutylazanium
• PubChem CID: 21202877
• Molecular Formula: C₁₆H₃₇NO₈S₂
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.20
• IUPAC Name: sulfooxy sulfate;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)O
• InChI: InChI=1S/C16H36N.H2O8S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)7-8-10(4,5)6/h5-16H2,1-4H3;(H,1,2,3)(H,4,5,6)/q+1;/p-1
• InChIKey: PRHOWEGOQDNHGE-UHFFFAOYSA-M
• XLogP: 3.20
• TPSA: 130.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of Sulfooxy sulfate;tetrabutylazanium?

The IUPAC name of Sulfooxy sulfate;tetrabutylazanium (CID 21202877) is sulfooxy sulfate;tetrabutylazanium.

What is the SMILES notation for Sulfooxy sulfate;tetrabutylazanium?

The canonical SMILES for Sulfooxy sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)O.

What is the InChIKey of Sulfooxy sulfate;tetrabutylazanium?

The InChIKey is PRHOWEGOQDNHGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.H2O8S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2,3)7-8-10(4,5)6/h5-16H2,1-4H3;(H,1,2,3)(H,4,5,6)/q+1;/p-1.

What are the key properties of Sulfooxy sulfate;tetrabutylazanium?

Sulfooxy sulfate;tetrabutylazanium has a molecular weight of 435.61 g/mol, XLogP of 3.20, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfooxy sulfate;tetrabutylazanium is sourced from PubChem (CID 21202877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21202877 — identifiers, structure, computed properties (public domain)

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