3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine

C7H14BrNO4S2 — CID 82842490

IUPAC3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C7H14BrNO4S2/c1-14(10,11)6-15(12,13)9-4-2-3-7(8)5-9/h7H,2-6H2,1H3
InChIKeyWHYQPNDOKCOPHG-UHFFFAOYSA-N
MW320.23 g/mol
LogP0.18
Rot. Bonds3

About 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine

3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine (PubChem CID 82842490) has the molecular formula C7H14BrNO4S2 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
PubChem CID82842490
Molecular FormulaC7H14BrNO4S2
Molecular Weight320.23 g/mol
Exact Mass318.95
IUPAC Name3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C7H14BrNO4S2/c1-14(10,11)6-15(12,13)9-4-2-3-7(8)5-9/h7H,2-6H2,1H3
InChIKeyWHYQPNDOKCOPHG-UHFFFAOYSA-N
XLogP0.18
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 50.18
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-bromo-1-(methylsulfonylmethylsulfonyl)piperidine?
The IUPAC name of 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine (CID 82842490) is 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine is CS(=O)(=O)CS(=O)(=O)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine?
The InChIKey is WHYQPNDOKCOPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO4S2/c1-14(10,11)6-15(12,13)9-4-2-3-7(8)5-9/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine?
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine has a molecular weight of 320.23 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine is sourced from PubChem (CID 82842490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).