Tetrabutylammonium fluorosulfate

C16H36FNO3S — CID 13414498

IUPAC—
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])F
InChIInChI=1S/C16H36N.FHO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyOGVMFPTXLRFNIQ-UHFFFAOYSA-M
MW341.53 g/mol
LogP4.42
Rot. Bonds12

About Tetrabutylammonium fluorosulfate

Tetrabutylammonium fluorosulfate (PubChem CID 13414498) has the molecular formula C16H36FNO3S and a molecular weight of 341.53 g/mol.

Molecular Properties

Compound NameTetrabutylammonium fluorosulfate
PubChem CID13414498
Molecular FormulaC16H36FNO3S
Molecular Weight341.53 g/mol
Exact Mass341.24
IUPAC Name—
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])F
InChIInChI=1S/C16H36N.FHO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyOGVMFPTXLRFNIQ-UHFFFAOYSA-M
XLogP4.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tetrabutylammonium fluorosulfate?
The IUPAC name of Tetrabutylammonium fluorosulfate (CID 13414498) is not available.
What is the SMILES notation for Tetrabutylammonium fluorosulfate?
The canonical SMILES for Tetrabutylammonium fluorosulfate is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])F.
What is the InChIKey of Tetrabutylammonium fluorosulfate?
The InChIKey is OGVMFPTXLRFNIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.FHO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of Tetrabutylammonium fluorosulfate?
Tetrabutylammonium fluorosulfate has a molecular weight of 341.53 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tetrabutylammonium fluorosulfate is sourced from PubChem (CID 13414498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).