[4-(2-azaniumylethyl)phenyl] sulfate

C8H11NO4S — CID 122164836

IUPAC[4-(2-azaniumylethyl)phenyl] sulfate
SMILES[NH3+]CCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
InChIKeyDYDUXGMDSXJQFT-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.69
Rot. Bonds4

About [4-(2-azaniumylethyl)phenyl] sulfate

[4-(2-azaniumylethyl)phenyl] sulfate (PubChem CID 122164836) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is [4-(2-azaniumylethyl)phenyl] sulfate.

Molecular Properties

Compound Name[4-(2-azaniumylethyl)phenyl] sulfate
PubChem CID122164836
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name[4-(2-azaniumylethyl)phenyl] sulfate
SMILES[NH3+]CCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
InChIKeyDYDUXGMDSXJQFT-UHFFFAOYSA-N
XLogP-0.69
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-(2-azaniumylethyl)phenyl] sulfate?
The IUPAC name of [4-(2-azaniumylethyl)phenyl] sulfate (CID 122164836) is [4-(2-azaniumylethyl)phenyl] sulfate.
What is the SMILES notation for [4-(2-azaniumylethyl)phenyl] sulfate?
The canonical SMILES for [4-(2-azaniumylethyl)phenyl] sulfate is [NH3+]CCc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of [4-(2-azaniumylethyl)phenyl] sulfate?
The InChIKey is DYDUXGMDSXJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12).
What are the key properties of [4-(2-azaniumylethyl)phenyl] sulfate?
[4-(2-azaniumylethyl)phenyl] sulfate has a molecular weight of 217.25 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-azaniumylethyl)phenyl] sulfate is sourced from PubChem (CID 122164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).