3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine

C9H11Cl2NO2S — CID 79840721

IUPAC3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine
SMILESCC(CCl)CS(=O)(=O)c1ccncc1Cl
InChIInChI=1S/C9H11Cl2NO2S/c1-7(4-10)6-15(13,14)9-2-3-12-5-8(9)11/h2-3,5,7H,4,6H2,1H3
InChIKeyLLVHRBPHSARPGQ-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.38
Rot. Bonds4

About 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine

3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine (PubChem CID 79840721) has the molecular formula C9H11Cl2NO2S and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine
PubChem CID79840721
Molecular FormulaC9H11Cl2NO2S
Molecular Weight268.16 g/mol
Exact Mass266.99
IUPAC Name3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine
SMILESCC(CCl)CS(=O)(=O)c1ccncc1Cl
InChIInChI=1S/C9H11Cl2NO2S/c1-7(4-10)6-15(13,14)9-2-3-12-5-8(9)11/h2-3,5,7H,4,6H2,1H3
InChIKeyLLVHRBPHSARPGQ-UHFFFAOYSA-N
XLogP2.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine?
The IUPAC name of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine (CID 79840721) is 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine?
The canonical SMILES for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine is CC(CCl)CS(=O)(=O)c1ccncc1Cl.
What is the InChIKey of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine?
The InChIKey is LLVHRBPHSARPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2S/c1-7(4-10)6-15(13,14)9-2-3-12-5-8(9)11/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine?
3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine has a molecular weight of 268.16 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine is sourced from PubChem (CID 79840721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).