3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine

C9H18ClNO4S2 — CID 55186127

IUPAC3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C9H18ClNO4S2/c1-16(12,13)5-6-17(14,15)11-4-2-3-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyZYHZKAFEOGJIHN-UHFFFAOYSA-N
MW303.83 g/mol
LogP0.31
Rot. Bonds5

About 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine

3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine (PubChem CID 55186127) has the molecular formula C9H18ClNO4S2 and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine
PubChem CID55186127
Molecular FormulaC9H18ClNO4S2
Molecular Weight303.83 g/mol
Exact Mass303.04
IUPAC Name3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C9H18ClNO4S2/c1-16(12,13)5-6-17(14,15)11-4-2-3-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyZYHZKAFEOGJIHN-UHFFFAOYSA-N
XLogP0.31
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine?
The IUPAC name of 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine (CID 55186127) is 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine?
The canonical SMILES for 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine is CS(=O)(=O)CCS(=O)(=O)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine?
The InChIKey is ZYHZKAFEOGJIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S2/c1-16(12,13)5-6-17(14,15)11-4-2-3-9(7-10)8-11/h9H,2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine?
3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine has a molecular weight of 303.83 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-methylsulfonylethylsulfonyl)piperidine is sourced from PubChem (CID 55186127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).