2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

C12H22ClNO3S — CID 63400766

IUPAC2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCCC1CCCCl
InChIInChI=1S/C12H22ClNO3S/c13-7-1-3-11-4-2-8-14(11)18(15,16)12-5-9-17-10-6-12/h11-12H,1-10H2
InChIKeySQESCBIESJBJMR-UHFFFAOYSA-N
MW295.83 g/mol
LogP1.98
Rot. Bonds5

About 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (PubChem CID 63400766) has the molecular formula C12H22ClNO3S and a molecular weight of 295.83 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
PubChem CID63400766
Molecular FormulaC12H22ClNO3S
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC Name2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCCC1CCCCl
InChIInChI=1S/C12H22ClNO3S/c13-7-1-3-11-4-2-8-14(11)18(15,16)12-5-9-17-10-6-12/h11-12H,1-10H2
InChIKeySQESCBIESJBJMR-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The IUPAC name of 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (CID 63400766) is 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is O=S(=O)(C1CCOCC1)N1CCCC1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The InChIKey is SQESCBIESJBJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3S/c13-7-1-3-11-4-2-8-14(11)18(15,16)12-5-9-17-10-6-12/h11-12H,1-10H2.
What are the key properties of 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine has a molecular weight of 295.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 63400766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).