(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate

C11H6Cl2FNO3S — CID 26947963

IUPAC(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Cl)nc1
InChIInChI=1S/C11H6Cl2FNO3S/c12-9-5-7(14)1-3-10(9)18-19(16,17)8-2-4-11(13)15-6-8/h1-6H
InChIKeyNOBLNIDWEZNBJK-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.30
Rot. Bonds3

About (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate

(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate (PubChem CID 26947963) has the molecular formula C11H6Cl2FNO3S and a molecular weight of 322.14 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate
PubChem CID26947963
Molecular FormulaC11H6Cl2FNO3S
Molecular Weight322.14 g/mol
Exact Mass320.94
IUPAC Name(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Cl)nc1
InChIInChI=1S/C11H6Cl2FNO3S/c12-9-5-7(14)1-3-10(9)18-19(16,17)8-2-4-11(13)15-6-8/h1-6H
InChIKeyNOBLNIDWEZNBJK-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.30
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 (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate?
The IUPAC name of (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate (CID 26947963) is (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate is O=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Cl)nc1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate?
The InChIKey is NOBLNIDWEZNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2FNO3S/c12-9-5-7(14)1-3-10(9)18-19(16,17)8-2-4-11(13)15-6-8/h1-6H.
What are the key properties of (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate?
(2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate has a molecular weight of 322.14 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 6-chloropyridine-3-sulfonate is sourced from PubChem (CID 26947963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).