1-(4-aminophenyl)ethyl hydrogen sulfate

C8H11NO4S — CID 174714190

IUPAC1-(4-aminophenyl)ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccc(N)cc1
InChIInChI=1S/C8H11NO4S/c1-6(13-14(10,11)12)7-2-4-8(9)5-3-7/h2-6H,9H2,1H3,(H,10,11,12)
InChIKeyGXULTCSDGUDZJL-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.15
Rot. Bonds3

About 1-(4-aminophenyl)ethyl hydrogen sulfate

1-(4-aminophenyl)ethyl hydrogen sulfate (PubChem CID 174714190) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-(4-aminophenyl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(4-aminophenyl)ethyl hydrogen sulfate
PubChem CID174714190
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name1-(4-aminophenyl)ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccc(N)cc1
InChIInChI=1S/C8H11NO4S/c1-6(13-14(10,11)12)7-2-4-8(9)5-3-7/h2-6H,9H2,1H3,(H,10,11,12)
InChIKeyGXULTCSDGUDZJL-UHFFFAOYSA-N
XLogP1.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)ethyl hydrogen sulfate?
The IUPAC name of 1-(4-aminophenyl)ethyl hydrogen sulfate (CID 174714190) is 1-(4-aminophenyl)ethyl hydrogen sulfate.
What is the SMILES notation for 1-(4-aminophenyl)ethyl hydrogen sulfate?
The canonical SMILES for 1-(4-aminophenyl)ethyl hydrogen sulfate is CC(OS(=O)(=O)O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)ethyl hydrogen sulfate?
The InChIKey is GXULTCSDGUDZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-6(13-14(10,11)12)7-2-4-8(9)5-3-7/h2-6H,9H2,1H3,(H,10,11,12).
What are the key properties of 1-(4-aminophenyl)ethyl hydrogen sulfate?
1-(4-aminophenyl)ethyl hydrogen sulfate has a molecular weight of 217.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)ethyl hydrogen sulfate is sourced from PubChem (CID 174714190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).