sulfooxy sulfate;tetrabutylazanium

C16H37NO8S2 — CID 21202877

IUPACsulfooxy sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)O
InChIInChI=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
InChIKeyPRHOWEGOQDNHGE-UHFFFAOYSA-M
MW435.61 g/mol
LogP3.20
Rot. Bonds15

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 Namesulfooxy sulfate;tetrabutylazanium
PubChem CID21202877
Molecular FormulaC16H37NO8S2
Molecular Weight435.61 g/mol
Exact Mass435.20
IUPAC Namesulfooxy sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])OOS(=O)(=O)O
InChIInChI=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
InChIKeyPRHOWEGOQDNHGE-UHFFFAOYSA-M
XLogP3.20
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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).