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

C16H17NO5S — CID 3259640

IUPAC2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESCC1(c2cccc[n+]2Cc2ccccc2S(=O)(=O)[O-])OCCO1
InChIInChI=1S/C16H17NO5S/c1-16(21-10-11-22-16)15-8-4-5-9-17(15)12-13-6-2-3-7-14(13)23(18,19)20/h2-9H,10-12H2,1H3
InChIKeyOHOAWSOHPMKXTQ-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.15
Rot. Bonds4

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

2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 3259640) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
PubChem CID3259640
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESCC1(c2cccc[n+]2Cc2ccccc2S(=O)(=O)[O-])OCCO1
InChIInChI=1S/C16H17NO5S/c1-16(21-10-11-22-16)15-8-4-5-9-17(15)12-13-6-2-3-7-14(13)23(18,19)20/h2-9H,10-12H2,1H3
InChIKeyOHOAWSOHPMKXTQ-UHFFFAOYSA-N
XLogP1.15
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.15
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-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (CID 3259640) is 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is CC1(c2cccc[n+]2Cc2ccccc2S(=O)(=O)[O-])OCCO1.
What is the InChIKey of 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The InChIKey is OHOAWSOHPMKXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-16(21-10-11-22-16)15-8-4-5-9-17(15)12-13-6-2-3-7-14(13)23(18,19)20/h2-9H,10-12H2,1H3.
What are the key properties of 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 335.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-1,3-dioxolan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 3259640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).