6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

C13H8ClNO3S — CID 162645228

IUPAC6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
InChIInChI=1S/C13H8ClNO3S/c14-12-3-1-9(2-4-12)11-7-10-5-6-19(16,17)18-13(10)15-8-11/h1-8H
InChIKeyNWQNYXANZPCQKC-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.09
Rot. Bonds1

About 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162645228) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162645228
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
InChIInChI=1S/C13H8ClNO3S/c14-12-3-1-9(2-4-12)11-7-10-5-6-19(16,17)18-13(10)15-8-11/h1-8H
InChIKeyNWQNYXANZPCQKC-UHFFFAOYSA-N
XLogP3.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162645228) is 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1.
What is the InChIKey of 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is NWQNYXANZPCQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-12-3-1-9(2-4-12)11-7-10-5-6-19(16,17)18-13(10)15-8-11/h1-8H.
What are the key properties of 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 293.73 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162645228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).