2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid

C7H9NO4S — CID 19377950

IUPAC2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid
SMILESO=c1ccc(CCS(=O)(=O)O)c[nH]1
InChIInChI=1S/C7H9NO4S/c9-7-2-1-6(5-8-7)3-4-13(10,11)12/h1-2,5H,3-4H2,(H,8,9)(H,10,11,12)
InChIKeyHBZDKYMAZXECCO-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.19
Rot. Bonds3

About 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid

2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid (PubChem CID 19377950) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid
PubChem CID19377950
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid
SMILESO=c1ccc(CCS(=O)(=O)O)c[nH]1
InChIInChI=1S/C7H9NO4S/c9-7-2-1-6(5-8-7)3-4-13(10,11)12/h1-2,5H,3-4H2,(H,8,9)(H,10,11,12)
InChIKeyHBZDKYMAZXECCO-UHFFFAOYSA-N
XLogP-0.19
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.19
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 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid (CID 19377950) is 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid is O=c1ccc(CCS(=O)(=O)O)c[nH]1.
What is the InChIKey of 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid?
The InChIKey is HBZDKYMAZXECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-7-2-1-6(5-8-7)3-4-13(10,11)12/h1-2,5H,3-4H2,(H,8,9)(H,10,11,12).
What are the key properties of 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid?
2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid has a molecular weight of 203.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1H-pyridin-3-yl)ethanesulfonic acid is sourced from PubChem (CID 19377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).