2-ethenylpyridine;methyl hydrogen sulfate

C8H11NO4S — CID 159532626

IUPAC2-ethenylpyridine;methyl hydrogen sulfate
SMILESC=Cc1ccccn1.COS(=O)(=O)O
InChIInChI=1S/C7H7N.CH4O4S/c1-2-7-5-3-4-6-8-7;1-5-6(2,3)4/h2-6H,1H2;1H3,(H,2,3,4)
InChIKeyMDEPPSDLFMFULF-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.16
Rot. Bonds2

About 2-ethenylpyridine;methyl hydrogen sulfate

2-ethenylpyridine;methyl hydrogen sulfate (PubChem CID 159532626) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-ethenylpyridine;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-ethenylpyridine;methyl hydrogen sulfate
PubChem CID159532626
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-ethenylpyridine;methyl hydrogen sulfate
SMILESC=Cc1ccccn1.COS(=O)(=O)O
InChIInChI=1S/C7H7N.CH4O4S/c1-2-7-5-3-4-6-8-7;1-5-6(2,3)4/h2-6H,1H2;1H3,(H,2,3,4)
InChIKeyMDEPPSDLFMFULF-UHFFFAOYSA-N
XLogP1.16
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylpyridine;methyl hydrogen sulfate?
The IUPAC name of 2-ethenylpyridine;methyl hydrogen sulfate (CID 159532626) is 2-ethenylpyridine;methyl hydrogen sulfate.
What is the SMILES notation for 2-ethenylpyridine;methyl hydrogen sulfate?
The canonical SMILES for 2-ethenylpyridine;methyl hydrogen sulfate is C=Cc1ccccn1.COS(=O)(=O)O.
What is the InChIKey of 2-ethenylpyridine;methyl hydrogen sulfate?
The InChIKey is MDEPPSDLFMFULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N.CH4O4S/c1-2-7-5-3-4-6-8-7;1-5-6(2,3)4/h2-6H,1H2;1H3,(H,2,3,4).
What are the key properties of 2-ethenylpyridine;methyl hydrogen sulfate?
2-ethenylpyridine;methyl hydrogen sulfate has a molecular weight of 217.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylpyridine;methyl hydrogen sulfate is sourced from PubChem (CID 159532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).