2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid

C8H12NO3S+ — CID 58913237

IUPAC2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
SMILESC[n+]1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-9-5-2-3-8(7-9)4-6-13(10,11)12/h2-3,5,7H,4,6H2,1H3/p+1
InChIKeyRIDZGCZILNJJFH-UHFFFAOYSA-O
MW202.26 g/mol
LogP-0.06
Rot. Bonds3

About 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid

2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid (PubChem CID 58913237) has the molecular formula C8H12NO3S+ and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
PubChem CID58913237
Molecular FormulaC8H12NO3S+
Molecular Weight202.26 g/mol
Exact Mass202.05
IUPAC Name2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
SMILESC[n+]1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-9-5-2-3-8(7-9)4-6-13(10,11)12/h2-3,5,7H,4,6H2,1H3/p+1
InChIKeyRIDZGCZILNJJFH-UHFFFAOYSA-O
XLogP-0.06
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid (CID 58913237) is 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid is C[n+]1cccc(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid?
The InChIKey is RIDZGCZILNJJFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO3S/c1-9-5-2-3-8(7-9)4-6-13(10,11)12/h2-3,5,7H,4,6H2,1H3/p+1.
What are the key properties of 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid?
2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid has a molecular weight of 202.26 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid is sourced from PubChem (CID 58913237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).