sodium pyridine-3-sulfonate

C5H4NNaO3S — CID 23677935

IUPACsodium pyridine-3-sulfonate
SMILESO=S(=O)([O-])c1cccnc1.[Na+]
InChIInChI=1S/C5H5NO3S.Na/c7-10(8,9)5-2-1-3-6-4-5;/h1-4H,(H,7,8,9);/q;+1/p-1
InChIKeyCQSNULMCHIOCCX-UHFFFAOYSA-M
MW181.15 g/mol
LogP-3.01
Rot. Bonds1

About sodium pyridine-3-sulfonate

sodium pyridine-3-sulfonate (PubChem CID 23677935) has the molecular formula C5H4NNaO3S and a molecular weight of 181.15 g/mol. Its IUPAC name is sodium pyridine-3-sulfonate.

Molecular Properties

Compound Namesodium pyridine-3-sulfonate
PubChem CID23677935
Molecular FormulaC5H4NNaO3S
Molecular Weight181.15 g/mol
Exact Mass180.98
IUPAC Namesodium pyridine-3-sulfonate
SMILESO=S(=O)([O-])c1cccnc1.[Na+]
InChIInChI=1S/C5H5NO3S.Na/c7-10(8,9)5-2-1-3-6-4-5;/h1-4H,(H,7,8,9);/q;+1/p-1
InChIKeyCQSNULMCHIOCCX-UHFFFAOYSA-M
XLogP-3.01
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
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 sodium pyridine-3-sulfonate?
The IUPAC name of sodium pyridine-3-sulfonate (CID 23677935) is sodium pyridine-3-sulfonate.
What is the SMILES notation for sodium pyridine-3-sulfonate?
The canonical SMILES for sodium pyridine-3-sulfonate is O=S(=O)([O-])c1cccnc1.[Na+].
What is the InChIKey of sodium pyridine-3-sulfonate?
The InChIKey is CQSNULMCHIOCCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO3S.Na/c7-10(8,9)5-2-1-3-6-4-5;/h1-4H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium pyridine-3-sulfonate?
sodium pyridine-3-sulfonate has a molecular weight of 181.15 g/mol, XLogP of -3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pyridine-3-sulfonate is sourced from PubChem (CID 23677935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).