(6-chloro-3-pyridinyl)methanesulfonyl chloride

C6H5Cl2NO2S — CID 43455424

IUPAC(6-chloro-3-pyridinyl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1ccc(Cl)nc1
InChIInChI=1S/C6H5Cl2NO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2
InChIKeyPHGINWFLGGHDGG-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.80
Rot. Bonds2

About (6-chloro-3-pyridinyl)methanesulfonyl chloride

(6-chloro-3-pyridinyl)methanesulfonyl chloride (PubChem CID 43455424) has the molecular formula C6H5Cl2NO2S and a molecular weight of 226.08 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methanesulfonyl chloride
PubChem CID43455424
Molecular FormulaC6H5Cl2NO2S
Molecular Weight226.08 g/mol
Exact Mass224.94
IUPAC Name(6-chloro-3-pyridinyl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1ccc(Cl)nc1
InChIInChI=1S/C6H5Cl2NO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2
InChIKeyPHGINWFLGGHDGG-UHFFFAOYSA-N
XLogP1.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methanesulfonyl chloride?
The IUPAC name of (6-chloro-3-pyridinyl)methanesulfonyl chloride (CID 43455424) is (6-chloro-3-pyridinyl)methanesulfonyl chloride.
What is the SMILES notation for (6-chloro-3-pyridinyl)methanesulfonyl chloride?
The canonical SMILES for (6-chloro-3-pyridinyl)methanesulfonyl chloride is O=S(=O)(Cl)Cc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methanesulfonyl chloride?
The InChIKey is PHGINWFLGGHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2.
What are the key properties of (6-chloro-3-pyridinyl)methanesulfonyl chloride?
(6-chloro-3-pyridinyl)methanesulfonyl chloride has a molecular weight of 226.08 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methanesulfonyl chloride is sourced from PubChem (CID 43455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).