2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid

C7H12NO3S+ — CID 163118317

IUPAC2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[NH+]1C=CC=CC1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11)/p+1
InChIKeyNHMXALNXWJDTMF-UHFFFAOYSA-O
MW190.24 g/mol
LogP-1.16
Rot. Bonds3

About 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid

2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid (PubChem CID 163118317) has the molecular formula C7H12NO3S+ and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid
PubChem CID163118317
Molecular FormulaC7H12NO3S+
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[NH+]1C=CC=CC1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11)/p+1
InChIKeyNHMXALNXWJDTMF-UHFFFAOYSA-O
XLogP-1.16
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid (CID 163118317) is 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid is O=S(=O)(O)CC[NH+]1C=CC=CC1.
What is the InChIKey of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid?
The InChIKey is NHMXALNXWJDTMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-4H,5-7H2,(H,9,10,11)/p+1.
What are the key properties of 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid?
2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid has a molecular weight of 190.24 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyridin-1-ium-1-yl)ethanesulfonic acid is sourced from PubChem (CID 163118317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).