2-chloro-4-sulfonyl-3H-pyridine

C5H4ClNO2S — CID 141179984

IUPAC2-chloro-4-sulfonyl-3H-pyridine
SMILESO=S(=O)=C1C=CN=C(Cl)C1
InChIInChI=1S/C5H4ClNO2S/c6-5-3-4(10(8)9)1-2-7-5/h1-2H,3H2
InChIKeyRDGLZCFDZATXAY-UHFFFAOYSA-N
MW177.61 g/mol
LogP0.59
Rot. Bonds

About 2-chloro-4-sulfonyl-3H-pyridine

2-chloro-4-sulfonyl-3H-pyridine (PubChem CID 141179984) has the molecular formula C5H4ClNO2S and a molecular weight of 177.61 g/mol. Its IUPAC name is 2-chloro-4-sulfonyl-3H-pyridine.

Molecular Properties

Compound Name2-chloro-4-sulfonyl-3H-pyridine
PubChem CID141179984
Molecular FormulaC5H4ClNO2S
Molecular Weight177.61 g/mol
Exact Mass176.97
IUPAC Name2-chloro-4-sulfonyl-3H-pyridine
SMILESO=S(=O)=C1C=CN=C(Cl)C1
InChIInChI=1S/C5H4ClNO2S/c6-5-3-4(10(8)9)1-2-7-5/h1-2H,3H2
InChIKeyRDGLZCFDZATXAY-UHFFFAOYSA-N
XLogP0.59
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-sulfonyl-3H-pyridine?
The IUPAC name of 2-chloro-4-sulfonyl-3H-pyridine (CID 141179984) is 2-chloro-4-sulfonyl-3H-pyridine.
What is the SMILES notation for 2-chloro-4-sulfonyl-3H-pyridine?
The canonical SMILES for 2-chloro-4-sulfonyl-3H-pyridine is O=S(=O)=C1C=CN=C(Cl)C1.
What is the InChIKey of 2-chloro-4-sulfonyl-3H-pyridine?
The InChIKey is RDGLZCFDZATXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2S/c6-5-3-4(10(8)9)1-2-7-5/h1-2H,3H2.
What are the key properties of 2-chloro-4-sulfonyl-3H-pyridine?
2-chloro-4-sulfonyl-3H-pyridine has a molecular weight of 177.61 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-sulfonyl-3H-pyridine is sourced from PubChem (CID 141179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).