1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine

C6H11ClFNO2S — CID 165496952

IUPAC1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine
SMILESO=S(=O)(CCl)N1CCC(CF)C1
InChIInChI=1S/C6H11ClFNO2S/c7-5-12(10,11)9-2-1-6(3-8)4-9/h6H,1-5H2
InChIKeyMYYRLJIWPJMUAO-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.80
Rot. Bonds3

About 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine

1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine (PubChem CID 165496952) has the molecular formula C6H11ClFNO2S and a molecular weight of 215.68 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine
PubChem CID165496952
Molecular FormulaC6H11ClFNO2S
Molecular Weight215.68 g/mol
Exact Mass215.02
IUPAC Name1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine
SMILESO=S(=O)(CCl)N1CCC(CF)C1
InChIInChI=1S/C6H11ClFNO2S/c7-5-12(10,11)9-2-1-6(3-8)4-9/h6H,1-5H2
InChIKeyMYYRLJIWPJMUAO-UHFFFAOYSA-N
XLogP0.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.80
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 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine?
The IUPAC name of 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine (CID 165496952) is 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine is O=S(=O)(CCl)N1CCC(CF)C1.
What is the InChIKey of 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine?
The InChIKey is MYYRLJIWPJMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClFNO2S/c7-5-12(10,11)9-2-1-6(3-8)4-9/h6H,1-5H2.
What are the key properties of 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine?
1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine has a molecular weight of 215.68 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-3-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 165496952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).