pyridin-1-ium-1-sulfonic acid chloride

C5H6ClNO3S — CID 73294198

IUPACpyridin-1-ium-1-sulfonic acid chloride
SMILESO=S(=O)(O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C5H5NO3S.ClH/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H;1H
InChIKeyDREZXSMSKOTBPQ-UHFFFAOYSA-N
MW195.63 g/mol
LogP-3.37
Rot. Bonds1

About pyridin-1-ium-1-sulfonic acid chloride

pyridin-1-ium-1-sulfonic acid chloride (PubChem CID 73294198) has the molecular formula C5H6ClNO3S and a molecular weight of 195.63 g/mol. Its IUPAC name is pyridin-1-ium-1-sulfonic acid chloride.

Molecular Properties

Compound Namepyridin-1-ium-1-sulfonic acid chloride
PubChem CID73294198
Molecular FormulaC5H6ClNO3S
Molecular Weight195.63 g/mol
Exact Mass194.98
IUPAC Namepyridin-1-ium-1-sulfonic acid chloride
SMILESO=S(=O)(O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C5H5NO3S.ClH/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H;1H
InChIKeyDREZXSMSKOTBPQ-UHFFFAOYSA-N
XLogP-3.37
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.63
LogP ≤ 5-3.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Pyridine
CID 1049
3-Methylpyridine
CID 7970
4-Methylpyridine
CID 7963
4-Vinylpyridine
CID 7502
2-Methylpyridine
CID 7975
2-Vinylpyridine
CID 7521
3-Pyridinesulfonic acid
CID 69468
Pyridine N-Oxide
CID 12753
2-Chloropyridine
CID 7977
Dipyridinium dichromate
CID 159879
Cetylpyridinium chloride monohydrate
CID 22324
Pyridine-D5
CID 558519

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-sulfonic acid chloride?
The IUPAC name of pyridin-1-ium-1-sulfonic acid chloride (CID 73294198) is pyridin-1-ium-1-sulfonic acid chloride.
What is the SMILES notation for pyridin-1-ium-1-sulfonic acid chloride?
The canonical SMILES for pyridin-1-ium-1-sulfonic acid chloride is O=S(=O)(O)[n+]1ccccc1.[Cl-].
What is the InChIKey of pyridin-1-ium-1-sulfonic acid chloride?
The InChIKey is DREZXSMSKOTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S.ClH/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H;1H.
What are the key properties of pyridin-1-ium-1-sulfonic acid chloride?
pyridin-1-ium-1-sulfonic acid chloride has a molecular weight of 195.63 g/mol, XLogP of -3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-sulfonic acid chloride is sourced from PubChem (CID 73294198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).