1,2-dihydropyridine-2-sulfonic acid

C5H7NO3S — CID 5246591

IUPAC1,2-dihydropyridine-2-sulfonic acid
SMILESO=S(=O)(O)C1C=CC=CN1
InChIInChI=1S/C5H7NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-6H,(H,7,8,9)
InChIKeyJYPNBQZCCRJFQI-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.13
Rot. Bonds1

About 1,2-dihydropyridine-2-sulfonic acid

1,2-dihydropyridine-2-sulfonic acid (PubChem CID 5246591) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 1,2-dihydropyridine-2-sulfonic acid.

Molecular Properties

Compound Name1,2-dihydropyridine-2-sulfonic acid
PubChem CID5246591
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name1,2-dihydropyridine-2-sulfonic acid
SMILESO=S(=O)(O)C1C=CC=CN1
InChIInChI=1S/C5H7NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-6H,(H,7,8,9)
InChIKeyJYPNBQZCCRJFQI-UHFFFAOYSA-N
XLogP-0.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.13
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?
The IUPAC name of 1,2-dihydropyridine-2-sulfonic acid (CID 5246591) is 1,2-dihydropyridine-2-sulfonic acid.
What is the SMILES notation for 1,2-dihydropyridine-2-sulfonic acid?
The canonical SMILES for 1,2-dihydropyridine-2-sulfonic acid is O=S(=O)(O)C1C=CC=CN1.
What is the InChIKey of 1,2-dihydropyridine-2-sulfonic acid?
The InChIKey is JYPNBQZCCRJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-6H,(H,7,8,9).
What are the key properties of 1,2-dihydropyridine-2-sulfonic acid?
1,2-dihydropyridine-2-sulfonic acid has a molecular weight of 161.18 g/mol, XLogP of -0.13, 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 is sourced from PubChem (CID 5246591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).