diphenylphosphanium;methyl sulfate

C13H15O4PS — CID 158280708

IUPACdiphenylphosphanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].c1ccc([PH2+]c2ccccc2)cc1
InChIInChI=1S/C12H11P.CH4O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(2,3)4/h1-10,13H;1H3,(H,2,3,4)
InChIKeyGKEDQFSETMBSOI-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.14
Rot. Bonds3

About diphenylphosphanium;methyl sulfate

diphenylphosphanium;methyl sulfate (PubChem CID 158280708) has the molecular formula C13H15O4PS and a molecular weight of 298.30 g/mol. Its IUPAC name is diphenylphosphanium;methyl sulfate.

Molecular Properties

Compound Namediphenylphosphanium;methyl sulfate
PubChem CID158280708
Molecular FormulaC13H15O4PS
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Namediphenylphosphanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].c1ccc([PH2+]c2ccccc2)cc1
InChIInChI=1S/C12H11P.CH4O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(2,3)4/h1-10,13H;1H3,(H,2,3,4)
InChIKeyGKEDQFSETMBSOI-UHFFFAOYSA-N
XLogP1.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.14
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'}

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Related Compounds

tris(diphenylphosphanium);phosphate
CID 158131338
(2-methylphenyl)azanium;methyl sulfate
CID 141118228
gold(1+);methyl sulfate
CID 11965801
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
CID 159982932
3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate
CID 88787046
1-methoxypyridin-1-ium;methyl sulfate
CID 18977228
CID 11787801
CID 11787801
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
CID 135052818
1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate
CID 141066678
sodium phenyl sulfate
CID 23678346
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 87531454

Frequently Asked Questions

What is the IUPAC name of diphenylphosphanium;methyl sulfate?
The IUPAC name of diphenylphosphanium;methyl sulfate (CID 158280708) is diphenylphosphanium;methyl sulfate.
What is the SMILES notation for diphenylphosphanium;methyl sulfate?
The canonical SMILES for diphenylphosphanium;methyl sulfate is COS(=O)(=O)[O-].c1ccc([PH2+]c2ccccc2)cc1.
What is the InChIKey of diphenylphosphanium;methyl sulfate?
The InChIKey is GKEDQFSETMBSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.CH4O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(2,3)4/h1-10,13H;1H3,(H,2,3,4).
What are the key properties of diphenylphosphanium;methyl sulfate?
diphenylphosphanium;methyl sulfate has a molecular weight of 298.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphanium;methyl sulfate is sourced from PubChem (CID 158280708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).