3-pyridin-2-ylpropyl hydrogen sulfate

C8H11NO4S — CID 88630497

IUPAC3-pyridin-2-ylpropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCc1ccccn1
InChIInChI=1S/C8H11NO4S/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H,10,11,12)
InChIKeyUYOKZMLUALDTQA-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.83
Rot. Bonds5

About 3-pyridin-2-ylpropyl hydrogen sulfate

3-pyridin-2-ylpropyl hydrogen sulfate (PubChem CID 88630497) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-pyridin-2-ylpropyl hydrogen sulfate.

Molecular Properties

Compound Name3-pyridin-2-ylpropyl hydrogen sulfate
PubChem CID88630497
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name3-pyridin-2-ylpropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCc1ccccn1
InChIInChI=1S/C8H11NO4S/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H,10,11,12)
InChIKeyUYOKZMLUALDTQA-UHFFFAOYSA-N
XLogP0.83
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.83
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'}

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Related Compounds

bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
3-pyridin-2-ylpropyl benzoate
CID 13206388
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665
2-[3-(4-phenoxyphenoxy)propyl]pyridine
CID 14154439
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
2-(2-pyridin-2-ylethoxy)ethyl methanesulfonate
CID 164863445
9-pyridin-2-ylnonan-1-ol
CID 12680899
ethenyl 3-pyridin-2-ylpropane-1-sulfonate
CID 141152755
2-[3-(6-bromohexoxy)propyl]pyridine
CID 22161742
2-ethylpyridine;methanesulfonic acid
CID 86038816
2-pyridin-2-ylethyl hydrogen sulfite
CID 57284965

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylpropyl hydrogen sulfate?
The IUPAC name of 3-pyridin-2-ylpropyl hydrogen sulfate (CID 88630497) is 3-pyridin-2-ylpropyl hydrogen sulfate.
What is the SMILES notation for 3-pyridin-2-ylpropyl hydrogen sulfate?
The canonical SMILES for 3-pyridin-2-ylpropyl hydrogen sulfate is O=S(=O)(O)OCCCc1ccccn1.
What is the InChIKey of 3-pyridin-2-ylpropyl hydrogen sulfate?
The InChIKey is UYOKZMLUALDTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H,10,11,12).
What are the key properties of 3-pyridin-2-ylpropyl hydrogen sulfate?
3-pyridin-2-ylpropyl hydrogen sulfate has a molecular weight of 217.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylpropyl hydrogen sulfate is sourced from PubChem (CID 88630497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).