1,2-dihydropyridine-2-sulfonic acid;hydrate

C5H9NO4S — CID 159389076

IUPAC1,2-dihydropyridine-2-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)C1C=CC=CN1
InChIInChI=1S/C5H7NO3S.H2O/c7-10(8,9)5-3-1-2-4-6-5;/h1-6H,(H,7,8,9);1H2
InChIKeyLLWNHEKNWJYOJM-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.95
Rot. Bonds1

About 1,2-dihydropyridine-2-sulfonic acid;hydrate

1,2-dihydropyridine-2-sulfonic acid;hydrate (PubChem CID 159389076) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,2-dihydropyridine-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name1,2-dihydropyridine-2-sulfonic acid;hydrate
PubChem CID159389076
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name1,2-dihydropyridine-2-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)C1C=CC=CN1
InChIInChI=1S/C5H7NO3S.H2O/c7-10(8,9)5-3-1-2-4-6-5;/h1-6H,(H,7,8,9);1H2
InChIKeyLLWNHEKNWJYOJM-UHFFFAOYSA-N
XLogP-0.95
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-2-sulfonic acid;hydrate?
The IUPAC name of 1,2-dihydropyridine-2-sulfonic acid;hydrate (CID 159389076) is 1,2-dihydropyridine-2-sulfonic acid;hydrate.
What is the SMILES notation for 1,2-dihydropyridine-2-sulfonic acid;hydrate?
The canonical SMILES for 1,2-dihydropyridine-2-sulfonic acid;hydrate is O.O=S(=O)(O)C1C=CC=CN1.
What is the InChIKey of 1,2-dihydropyridine-2-sulfonic acid;hydrate?
The InChIKey is LLWNHEKNWJYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S.H2O/c7-10(8,9)5-3-1-2-4-6-5;/h1-6H,(H,7,8,9);1H2.
What are the key properties of 1,2-dihydropyridine-2-sulfonic acid;hydrate?
1,2-dihydropyridine-2-sulfonic acid;hydrate has a molecular weight of 179.20 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-2-sulfonic acid;hydrate is sourced from PubChem (CID 159389076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).