5-sulfopyridine-3-carboxylic acid

C6H5NO5S — CID 2762896

IUPAC5-sulfopyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S/c8-6(9)4-1-5(3-7-2-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
InChIKeyNIPHSJOBXPXRPU-UHFFFAOYSA-N
MW203.17 g/mol
LogP0.03
Rot. Bonds2

About 5-sulfopyridine-3-carboxylic acid

5-sulfopyridine-3-carboxylic acid (PubChem CID 2762896) has the molecular formula C6H5NO5S and a molecular weight of 203.17 g/mol. Its IUPAC name is 5-sulfopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-sulfopyridine-3-carboxylic acid
PubChem CID2762896
Molecular FormulaC6H5NO5S
Molecular Weight203.17 g/mol
Exact Mass202.99
IUPAC Name5-sulfopyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S/c8-6(9)4-1-5(3-7-2-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
InChIKeyNIPHSJOBXPXRPU-UHFFFAOYSA-N
XLogP0.03
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-sulfopyridine-3-carboxylic acid?
The IUPAC name of 5-sulfopyridine-3-carboxylic acid (CID 2762896) is 5-sulfopyridine-3-carboxylic acid.
What is the SMILES notation for 5-sulfopyridine-3-carboxylic acid?
The canonical SMILES for 5-sulfopyridine-3-carboxylic acid is O=C(O)c1cncc(S(=O)(=O)O)c1.
What is the InChIKey of 5-sulfopyridine-3-carboxylic acid?
The InChIKey is NIPHSJOBXPXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S/c8-6(9)4-1-5(3-7-2-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12).
What are the key properties of 5-sulfopyridine-3-carboxylic acid?
5-sulfopyridine-3-carboxylic acid has a molecular weight of 203.17 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfopyridine-3-carboxylic acid is sourced from PubChem (CID 2762896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).