[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate

C8H11NO5S — CID 25201578

IUPAC[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate
SMILES[NH3+]CCc1ccc(O)c(OS(=O)(=O)[O-])c1
InChIInChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
InChIKeyNZKRYJGNYPYXJZ-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.98
Rot. Bonds4

About [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate

[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate (PubChem CID 25201578) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate.

Molecular Properties

Compound Name[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate
PubChem CID25201578
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate
SMILES[NH3+]CCc1ccc(O)c(OS(=O)(=O)[O-])c1
InChIInChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
InChIKeyNZKRYJGNYPYXJZ-UHFFFAOYSA-N
XLogP-0.98
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.98
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 [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate?
The IUPAC name of [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate (CID 25201578) is [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate.
What is the SMILES notation for [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate?
The canonical SMILES for [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate is [NH3+]CCc1ccc(O)c(OS(=O)(=O)[O-])c1.
What is the InChIKey of [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate?
The InChIKey is NZKRYJGNYPYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13).
What are the key properties of [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate?
[5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate has a molecular weight of 233.24 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 25201578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).