(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate

C11H6Cl3NO3S — CID 26948063

IUPAC(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1
InChIInChI=1S/C11H6Cl3NO3S/c12-9-3-1-7(5-10(9)13)18-19(16,17)8-2-4-11(14)15-6-8/h1-6H
InChIKeyYDWUFIFIAMLSEJ-UHFFFAOYSA-N
MW338.60 g/mol
LogP3.81
Rot. Bonds3

About (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate

(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate (PubChem CID 26948063) has the molecular formula C11H6Cl3NO3S and a molecular weight of 338.60 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate
PubChem CID26948063
Molecular FormulaC11H6Cl3NO3S
Molecular Weight338.60 g/mol
Exact Mass336.91
IUPAC Name(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1
InChIInChI=1S/C11H6Cl3NO3S/c12-9-3-1-7(5-10(9)13)18-19(16,17)8-2-4-11(14)15-6-8/h1-6H
InChIKeyYDWUFIFIAMLSEJ-UHFFFAOYSA-N
XLogP3.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate?
The IUPAC name of (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate (CID 26948063) is (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate.
What is the SMILES notation for (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate?
The canonical SMILES for (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate is O=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1.
What is the InChIKey of (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate?
The InChIKey is YDWUFIFIAMLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO3S/c12-9-3-1-7(5-10(9)13)18-19(16,17)8-2-4-11(14)15-6-8/h1-6H.
What are the key properties of (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate?
(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate has a molecular weight of 338.60 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate is sourced from PubChem (CID 26948063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).