3-formylpyridine-2-sulfonic acid

C6H5NO4S — CID 87563681

IUPAC3-formylpyridine-2-sulfonic acid
SMILESO=Cc1cccnc1S(=O)(=O)O
InChIInChI=1S/C6H5NO4S/c8-4-5-2-1-3-7-6(5)12(9,10)11/h1-4H,(H,9,10,11)
InChIKeyNGSZXUZYWGGRAA-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.14
Rot. Bonds2

About 3-formylpyridine-2-sulfonic acid

3-formylpyridine-2-sulfonic acid (PubChem CID 87563681) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 3-formylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name3-formylpyridine-2-sulfonic acid
PubChem CID87563681
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name3-formylpyridine-2-sulfonic acid
SMILESO=Cc1cccnc1S(=O)(=O)O
InChIInChI=1S/C6H5NO4S/c8-4-5-2-1-3-7-6(5)12(9,10)11/h1-4H,(H,9,10,11)
InChIKeyNGSZXUZYWGGRAA-UHFFFAOYSA-N
XLogP0.14
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylpyridine-2-sulfonic acid
CID 2762782
2-(2-chloro-3-pyridinyl)ethenesulfonic acid
CID 73446728
(3-formyl-2-pyridinyl)boronic acid
CID 130822828
pyridine-2,3-disulfonic acid;1H-pyrrole
CID 174820814
2-(4-hydroxybut-1-enyl)pyridine-3-carbaldehyde
CID 170476320
2-methanimidoylpyridine-3-carbaldehyde
CID 139520379
benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde
CID 143052286
2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
CID 170481627
2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid
CID 175225846
lithium;2-chloropyridine-3-sulfonic acid;hydride
CID 173107701
2-aminosulfanylpyridine-3-carbaldehyde
CID 155744539
2-(2-hydroxy-2-pyridin-4-ylethenyl)pyridine-3-carbaldehyde
CID 141207164

Frequently Asked Questions

What is the IUPAC name of 3-formylpyridine-2-sulfonic acid?
The IUPAC name of 3-formylpyridine-2-sulfonic acid (CID 87563681) is 3-formylpyridine-2-sulfonic acid.
What is the SMILES notation for 3-formylpyridine-2-sulfonic acid?
The canonical SMILES for 3-formylpyridine-2-sulfonic acid is O=Cc1cccnc1S(=O)(=O)O.
What is the InChIKey of 3-formylpyridine-2-sulfonic acid?
The InChIKey is NGSZXUZYWGGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c8-4-5-2-1-3-7-6(5)12(9,10)11/h1-4H,(H,9,10,11).
What are the key properties of 3-formylpyridine-2-sulfonic acid?
3-formylpyridine-2-sulfonic acid has a molecular weight of 187.18 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylpyridine-2-sulfonic acid is sourced from PubChem (CID 87563681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).