2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate

C15H15NO5S — CID 3404164

IUPAC2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C[n+]1ccccc1C1OCCO1
InChIInChI=1S/C15H15NO5S/c17-22(18,19)14-7-2-1-5-12(14)11-16-8-4-3-6-13(16)15-20-9-10-21-15/h1-8,15H,9-11H2
InChIKeyJHPRBNSICOUASP-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.97
Rot. Bonds4

About 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate

2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 3404164) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
PubChem CID3404164
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C[n+]1ccccc1C1OCCO1
InChIInChI=1S/C15H15NO5S/c17-22(18,19)14-7-2-1-5-12(14)11-16-8-4-3-6-13(16)15-20-9-10-21-15/h1-8,15H,9-11H2
InChIKeyJHPRBNSICOUASP-UHFFFAOYSA-N
XLogP0.97
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (CID 3404164) is 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1C[n+]1ccccc1C1OCCO1.
What is the InChIKey of 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The InChIKey is JHPRBNSICOUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c17-22(18,19)14-7-2-1-5-12(14)11-16-8-4-3-6-13(16)15-20-9-10-21-15/h1-8,15H,9-11H2.
What are the key properties of 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 3404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).