4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine

C11H20ClNO3S — CID 55187841

IUPAC4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(CCl)CC1
InChIInChI=1S/C11H20ClNO3S/c12-9-10-1-5-13(6-2-10)17(14,15)11-3-7-16-8-4-11/h10-11H,1-9H2
InChIKeyJFXOVRUIJGQSKC-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.45
Rot. Bonds3

About 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine

4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine (PubChem CID 55187841) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
PubChem CID55187841
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC Name4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(CCl)CC1
InChIInChI=1S/C11H20ClNO3S/c12-9-10-1-5-13(6-2-10)17(14,15)11-3-7-16-8-4-11/h10-11H,1-9H2
InChIKeyJFXOVRUIJGQSKC-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.45
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 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The IUPAC name of 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine (CID 55187841) is 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine.
What is the SMILES notation for 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The canonical SMILES for 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine is O=S(=O)(C1CCOCC1)N1CCC(CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The InChIKey is JFXOVRUIJGQSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c12-9-10-1-5-13(6-2-10)17(14,15)11-3-7-16-8-4-11/h10-11H,1-9H2.
What are the key properties of 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine has a molecular weight of 281.81 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine is sourced from PubChem (CID 55187841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).