6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

C13H7Cl2NO3S — CID 162666957

IUPAC6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
InChIInChI=1S/C13H7Cl2NO3S/c14-11-4-9(5-12(15)6-11)10-3-8-1-2-20(17,18)19-13(8)16-7-10/h1-7H
InChIKeyYCLQLENVPQZHPA-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.75
Rot. Bonds1

About 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162666957) has the molecular formula C13H7Cl2NO3S and a molecular weight of 328.18 g/mol. Its IUPAC name is 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162666957
Molecular FormulaC13H7Cl2NO3S
Molecular Weight328.18 g/mol
Exact Mass326.95
IUPAC Name6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
InChIInChI=1S/C13H7Cl2NO3S/c14-11-4-9(5-12(15)6-11)10-3-8-1-2-20(17,18)19-13(8)16-7-10/h1-7H
InChIKeyYCLQLENVPQZHPA-UHFFFAOYSA-N
XLogP3.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.75
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-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162666957) is 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1.
What is the InChIKey of 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is YCLQLENVPQZHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO3S/c14-11-4-9(5-12(15)6-11)10-3-8-1-2-20(17,18)19-13(8)16-7-10/h1-7H.
What are the key properties of 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 328.18 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dichlorophenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162666957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).