3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine

C7H14ClNO4S2 — CID 82842487

IUPAC3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C7H14ClNO4S2/c1-14(10,11)6-15(12,13)9-3-2-7(4-8)5-9/h7H,2-6H2,1H3
InChIKeyARSCSOITTPXSKU-UHFFFAOYSA-N
MW275.78 g/mol
LogP-0.12
Rot. Bonds4

About 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine

3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine (PubChem CID 82842487) has the molecular formula C7H14ClNO4S2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine
PubChem CID82842487
Molecular FormulaC7H14ClNO4S2
Molecular Weight275.78 g/mol
Exact Mass275.01
IUPAC Name3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C7H14ClNO4S2/c1-14(10,11)6-15(12,13)9-3-2-7(4-8)5-9/h7H,2-6H2,1H3
InChIKeyARSCSOITTPXSKU-UHFFFAOYSA-N
XLogP-0.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine (CID 82842487) is 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine is CS(=O)(=O)CS(=O)(=O)N1CCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine?
The InChIKey is ARSCSOITTPXSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO4S2/c1-14(10,11)6-15(12,13)9-3-2-7(4-8)5-9/h7H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine?
3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine has a molecular weight of 275.78 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(methylsulfonylmethylsulfonyl)pyrrolidine is sourced from PubChem (CID 82842487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).