(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate

C11H6Cl3NO3S — CID 2800270

IUPAC(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cncc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H6Cl3NO3S/c12-7-1-8(13)4-11(3-7)19(16,17)18-10-2-9(14)5-15-6-10/h1-6H
InChIKeyHXQAAZYGQGMZSJ-UHFFFAOYSA-N
MW338.60 g/mol
LogP3.81
Rot. Bonds3

About (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate

(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate (PubChem CID 2800270) has the molecular formula C11H6Cl3NO3S and a molecular weight of 338.60 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate
PubChem CID2800270
Molecular FormulaC11H6Cl3NO3S
Molecular Weight338.60 g/mol
Exact Mass336.91
IUPAC Name(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1cncc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H6Cl3NO3S/c12-7-1-8(13)4-11(3-7)19(16,17)18-10-2-9(14)5-15-6-10/h1-6H
InChIKeyHXQAAZYGQGMZSJ-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate?
The IUPAC name of (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate (CID 2800270) is (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate?
The canonical SMILES for (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate is O=S(=O)(Oc1cncc(Cl)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate?
The InChIKey is HXQAAZYGQGMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO3S/c12-7-1-8(13)4-11(3-7)19(16,17)18-10-2-9(14)5-15-6-10/h1-6H.
What are the key properties of (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate?
(5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate 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 (5-chloro-3-pyridinyl) 3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 2800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).