1-benzylpyridin-1-ium-2-sulfonate

C12H11NO3S — CID 18965746

IUPAC1-benzylpyridin-1-ium-2-sulfonate
SMILESO=S(=O)([O-])c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWAQIOXAGYZBENZ-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.93
Rot. Bonds3

About 1-benzylpyridin-1-ium-2-sulfonate

1-benzylpyridin-1-ium-2-sulfonate (PubChem CID 18965746) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-2-sulfonate.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-2-sulfonate
PubChem CID18965746
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-benzylpyridin-1-ium-2-sulfonate
SMILESO=S(=O)([O-])c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWAQIOXAGYZBENZ-UHFFFAOYSA-N
XLogP0.93
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-benzylpyridin-1-ium-2-sulfonate?
The IUPAC name of 1-benzylpyridin-1-ium-2-sulfonate (CID 18965746) is 1-benzylpyridin-1-ium-2-sulfonate.
What is the SMILES notation for 1-benzylpyridin-1-ium-2-sulfonate?
The canonical SMILES for 1-benzylpyridin-1-ium-2-sulfonate is O=S(=O)([O-])c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzylpyridin-1-ium-2-sulfonate?
The InChIKey is WAQIOXAGYZBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-17(15,16)12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-benzylpyridin-1-ium-2-sulfonate?
1-benzylpyridin-1-ium-2-sulfonate has a molecular weight of 249.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-2-sulfonate is sourced from PubChem (CID 18965746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).