azanium (2-nonylphenyl) sulfate

C15H27NO4S — CID 3025045

IUPACazanium (2-nonylphenyl) sulfate
SMILESCCCCCCCCCc1ccccc1OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H24O4S.H3N/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18);1H3
InChIKeyLEJIXFIONXEKDB-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.19
Rot. Bonds10

About azanium (2-nonylphenyl) sulfate

azanium (2-nonylphenyl) sulfate (PubChem CID 3025045) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is azanium (2-nonylphenyl) sulfate.

Molecular Properties

Compound Nameazanium (2-nonylphenyl) sulfate
PubChem CID3025045
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Nameazanium (2-nonylphenyl) sulfate
SMILESCCCCCCCCCc1ccccc1OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H24O4S.H3N/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18);1H3
InChIKeyLEJIXFIONXEKDB-UHFFFAOYSA-N
XLogP4.19
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 azanium (2-nonylphenyl) sulfate?
The IUPAC name of azanium (2-nonylphenyl) sulfate (CID 3025045) is azanium (2-nonylphenyl) sulfate.
What is the SMILES notation for azanium (2-nonylphenyl) sulfate?
The canonical SMILES for azanium (2-nonylphenyl) sulfate is CCCCCCCCCc1ccccc1OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (2-nonylphenyl) sulfate?
The InChIKey is LEJIXFIONXEKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S.H3N/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18;/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18);1H3.
What are the key properties of azanium (2-nonylphenyl) sulfate?
azanium (2-nonylphenyl) sulfate has a molecular weight of 317.45 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2-nonylphenyl) sulfate is sourced from PubChem (CID 3025045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).