3-(chloromethyl)-1-ethylsulfonylpyrrolidine

C7H14ClNO2S — CID 63400845

IUPAC3-(chloromethyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C7H14ClNO2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyLCWSWQBTUNRPOM-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.90
Rot. Bonds3

About 3-(chloromethyl)-1-ethylsulfonylpyrrolidine

3-(chloromethyl)-1-ethylsulfonylpyrrolidine (PubChem CID 63400845) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 3-(chloromethyl)-1-ethylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-ethylsulfonylpyrrolidine
PubChem CID63400845
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name3-(chloromethyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C7H14ClNO2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyLCWSWQBTUNRPOM-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylsulfonylpyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-ethylsulfonylpyrrolidine (CID 63400845) is 3-(chloromethyl)-1-ethylsulfonylpyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-ethylsulfonylpyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-ethylsulfonylpyrrolidine is CCS(=O)(=O)N1CCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-ethylsulfonylpyrrolidine?
The InChIKey is LCWSWQBTUNRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-1-ethylsulfonylpyrrolidine?
3-(chloromethyl)-1-ethylsulfonylpyrrolidine has a molecular weight of 211.71 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-ethylsulfonylpyrrolidine is sourced from PubChem (CID 63400845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).