1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine

C9H12ClNO3S — CID 39870332

IUPAC1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(CCl)o1)N1CCCC1
InChIInChI=1S/C9H12ClNO3S/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11/h3-4H,1-2,5-7H2
InChIKeyITIWKPRYBBDOPP-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.80
Rot. Bonds3

About 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine

1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine (PubChem CID 39870332) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine
PubChem CID39870332
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(CCl)o1)N1CCCC1
InChIInChI=1S/C9H12ClNO3S/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11/h3-4H,1-2,5-7H2
InChIKeyITIWKPRYBBDOPP-UHFFFAOYSA-N
XLogP1.80
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.80
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 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine?
The IUPAC name of 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine (CID 39870332) is 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine?
The canonical SMILES for 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine is O=S(=O)(c1ccc(CCl)o1)N1CCCC1.
What is the InChIKey of 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine?
The InChIKey is ITIWKPRYBBDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11/h3-4H,1-2,5-7H2.
What are the key properties of 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine?
1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine has a molecular weight of 249.72 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine is sourced from PubChem (CID 39870332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).