tributylphosphanium sulfate

C12H28O4PS- — CID 19846650

IUPACtributylphosphanium sulfate
SMILESCCCC[PH+](CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C12H27P.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4)/p-1
InChIKeyQDUVKIFOULWJQB-UHFFFAOYSA-M
MW299.39 g/mol
LogP3.26
Rot. Bonds9

About tributylphosphanium sulfate

tributylphosphanium sulfate (PubChem CID 19846650) has the molecular formula C12H28O4PS- and a molecular weight of 299.39 g/mol. Its IUPAC name is tributylphosphanium sulfate.

Molecular Properties

Compound Nametributylphosphanium sulfate
PubChem CID19846650
Molecular FormulaC12H28O4PS-
Molecular Weight299.39 g/mol
Exact Mass299.15
IUPAC Nametributylphosphanium sulfate
SMILESCCCC[PH+](CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C12H27P.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4)/p-1
InChIKeyQDUVKIFOULWJQB-UHFFFAOYSA-M
XLogP3.26
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tributylphosphanium sulfate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,2,2-tetrafluoroethanesulfonate;tributylphosphanium
CID 162068588
platinum;bis(tributylphosphanium);dinitrite
CID 6333212
nickel(2+);bis(tributylphosphanium);dibromide
CID 171703323
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
carbon monoxide;tributylphosphanium;tungsten
CID 6327341
butylazanium;sulfate
CID 86618199
bis(butyltin(3+));trisulfate
CID 172758182
palladium;bis(trioctylphosphanium)
CID 88742312
platinum;bis(trifluoromethanesulfonic acid);bis(trioctylphosphanium)
CID 131739274
octylazanium;sulfate
CID 87714647
bis(nonan-1-amine);sulfate
CID 21153128

Frequently Asked Questions

What is the IUPAC name of tributylphosphanium sulfate?
The IUPAC name of tributylphosphanium sulfate (CID 19846650) is tributylphosphanium sulfate.
What is the SMILES notation for tributylphosphanium sulfate?
The canonical SMILES for tributylphosphanium sulfate is CCCC[PH+](CCCC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of tributylphosphanium sulfate?
The InChIKey is QDUVKIFOULWJQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27P.H2O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;(H2,1,2,3,4)/p-1.
What are the key properties of tributylphosphanium sulfate?
tributylphosphanium sulfate has a molecular weight of 299.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributylphosphanium sulfate is sourced from PubChem (CID 19846650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).