6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid

C11H7Cl2NO4S — CID 514893

IUPAC6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C11H7Cl2NO4S/c12-9-3-1-7(5-10(9)13)18-11-4-2-8(6-14-11)19(15,16)17/h1-6H,(H,15,16,17)
InChIKeyLZMFWYIRBNUPOE-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.43
Rot. Bonds3

About 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid

6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid (PubChem CID 514893) has the molecular formula C11H7Cl2NO4S and a molecular weight of 320.15 g/mol. Its IUPAC name is 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid
PubChem CID514893
Molecular FormulaC11H7Cl2NO4S
Molecular Weight320.15 g/mol
Exact Mass318.95
IUPAC Name6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C11H7Cl2NO4S/c12-9-3-1-7(5-10(9)13)18-11-4-2-8(6-14-11)19(15,16)17/h1-6H,(H,15,16,17)
InChIKeyLZMFWYIRBNUPOE-UHFFFAOYSA-N
XLogP3.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid?
The IUPAC name of 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid (CID 514893) is 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid.
What is the SMILES notation for 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid?
The canonical SMILES for 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid is O=S(=O)(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid?
The InChIKey is LZMFWYIRBNUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4S/c12-9-3-1-7(5-10(9)13)18-11-4-2-8(6-14-11)19(15,16)17/h1-6H,(H,15,16,17).
What are the key properties of 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid?
6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid has a molecular weight of 320.15 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid is sourced from PubChem (CID 514893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).