azanium (4-hydroxyphenyl) sulfate

C6H9NO5S — CID 169409338

IUPACazanium (4-hydroxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(O)cc1.[NH4+]
InChIInChI=1S/C6H6O5S.H3N/c7-5-1-3-6(4-2-5)11-12(8,9)10;/h1-4,7H,(H,8,9,10);1H3
InChIKeyWWBXBUFXRRSQDJ-UHFFFAOYSA-N
MW207.21 g/mol
LogP0.61
Rot. Bonds2

About azanium (4-hydroxyphenyl) sulfate

azanium (4-hydroxyphenyl) sulfate (PubChem CID 169409338) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is azanium (4-hydroxyphenyl) sulfate.

Molecular Properties

Compound Nameazanium (4-hydroxyphenyl) sulfate
PubChem CID169409338
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Nameazanium (4-hydroxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(O)cc1.[NH4+]
InChIInChI=1S/C6H6O5S.H3N/c7-5-1-3-6(4-2-5)11-12(8,9)10;/h1-4,7H,(H,8,9,10);1H3
InChIKeyWWBXBUFXRRSQDJ-UHFFFAOYSA-N
XLogP0.61
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4-hydroxyphenyl) sulfate?
The IUPAC name of azanium (4-hydroxyphenyl) sulfate (CID 169409338) is azanium (4-hydroxyphenyl) sulfate.
What is the SMILES notation for azanium (4-hydroxyphenyl) sulfate?
The canonical SMILES for azanium (4-hydroxyphenyl) sulfate is O=S(=O)([O-])Oc1ccc(O)cc1.[NH4+].
What is the InChIKey of azanium (4-hydroxyphenyl) sulfate?
The InChIKey is WWBXBUFXRRSQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5S.H3N/c7-5-1-3-6(4-2-5)11-12(8,9)10;/h1-4,7H,(H,8,9,10);1H3.
What are the key properties of azanium (4-hydroxyphenyl) sulfate?
azanium (4-hydroxyphenyl) sulfate has a molecular weight of 207.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (4-hydroxyphenyl) sulfate is sourced from PubChem (CID 169409338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).