sulfuric acid;trihexyl(methyl)phosphanium

C19H44O4PS+ — CID 118386562

IUPACsulfuric acid;trihexyl(methyl)phosphanium
SMILESCCCCCC[P+](C)(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C19H42P.H2O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyXOFFDJHTDIQIRF-UHFFFAOYSA-N
MW399.60 g/mol
LogP6.72
Rot. Bonds15

About sulfuric acid;trihexyl(methyl)phosphanium

sulfuric acid;trihexyl(methyl)phosphanium (PubChem CID 118386562) has the molecular formula C19H44O4PS+ and a molecular weight of 399.60 g/mol. Its IUPAC name is sulfuric acid;trihexyl(methyl)phosphanium.

Molecular Properties

Compound Namesulfuric acid;trihexyl(methyl)phosphanium
PubChem CID118386562
Molecular FormulaC19H44O4PS+
Molecular Weight399.60 g/mol
Exact Mass399.27
IUPAC Namesulfuric acid;trihexyl(methyl)phosphanium
SMILESCCCCCC[P+](C)(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C19H42P.H2O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyXOFFDJHTDIQIRF-UHFFFAOYSA-N
XLogP6.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;trihexyl(methyl)phosphanium?
The IUPAC name of sulfuric acid;trihexyl(methyl)phosphanium (CID 118386562) is sulfuric acid;trihexyl(methyl)phosphanium.
What is the SMILES notation for sulfuric acid;trihexyl(methyl)phosphanium?
The canonical SMILES for sulfuric acid;trihexyl(methyl)phosphanium is CCCCCC[P+](C)(CCCCCC)CCCCCC.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;trihexyl(methyl)phosphanium?
The InChIKey is XOFFDJHTDIQIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42P.H2O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;.
What are the key properties of sulfuric acid;trihexyl(methyl)phosphanium?
sulfuric acid;trihexyl(methyl)phosphanium has a molecular weight of 399.60 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;trihexyl(methyl)phosphanium is sourced from PubChem (CID 118386562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).