phenyl sulfonato phosphate;bis(triethylazanium)

C18H37N2O7PS — CID 139053661

IUPACphenyl sulfonato phosphate;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=P([O-])(Oc1ccccc1)OS(=O)(=O)[O-]
InChIInChI=1S/2C6H15N.C6H7O7PS/c2*1-4-7(5-2)6-3;7-14(8,13-15(9,10)11)12-6-4-2-1-3-5-6/h2*4-6H2,1-3H3;1-5H,(H,7,8)(H,9,10,11)
InChIKeyUOZMPKPWKSAAPT-UHFFFAOYSA-N
MW456.54 g/mol
LogP-0.13
Rot. Bonds10

About phenyl sulfonato phosphate;bis(triethylazanium)

phenyl sulfonato phosphate;bis(triethylazanium) (PubChem CID 139053661) has the molecular formula C18H37N2O7PS and a molecular weight of 456.54 g/mol. Its IUPAC name is phenyl sulfonato phosphate;bis(triethylazanium).

Molecular Properties

Compound Namephenyl sulfonato phosphate;bis(triethylazanium)
PubChem CID139053661
Molecular FormulaC18H37N2O7PS
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Namephenyl sulfonato phosphate;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=P([O-])(Oc1ccccc1)OS(=O)(=O)[O-]
InChIInChI=1S/2C6H15N.C6H7O7PS/c2*1-4-7(5-2)6-3;7-14(8,13-15(9,10)11)12-6-4-2-1-3-5-6/h2*4-6H2,1-3H3;1-5H,(H,7,8)(H,9,10,11)
InChIKeyUOZMPKPWKSAAPT-UHFFFAOYSA-N
XLogP-0.13
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of phenyl sulfonato phosphate;bis(triethylazanium)?
The IUPAC name of phenyl sulfonato phosphate;bis(triethylazanium) (CID 139053661) is phenyl sulfonato phosphate;bis(triethylazanium).
What is the SMILES notation for phenyl sulfonato phosphate;bis(triethylazanium)?
The canonical SMILES for phenyl sulfonato phosphate;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.O=P([O-])(Oc1ccccc1)OS(=O)(=O)[O-].
What is the InChIKey of phenyl sulfonato phosphate;bis(triethylazanium)?
The InChIKey is UOZMPKPWKSAAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.C6H7O7PS/c2*1-4-7(5-2)6-3;7-14(8,13-15(9,10)11)12-6-4-2-1-3-5-6/h2*4-6H2,1-3H3;1-5H,(H,7,8)(H,9,10,11).
What are the key properties of phenyl sulfonato phosphate;bis(triethylazanium)?
phenyl sulfonato phosphate;bis(triethylazanium) has a molecular weight of 456.54 g/mol, XLogP of -0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl sulfonato phosphate;bis(triethylazanium) is sourced from PubChem (CID 139053661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).