2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C12H16BrNO2S — CID 53495694

IUPAC2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2CBr)cc1
InChIInChI=1S/C12H16BrNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyKPZUPCRCLVVZKQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.54
Rot. Bonds3

About 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 53495694) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID53495694
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2CBr)cc1
InChIInChI=1S/C12H16BrNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyKPZUPCRCLVVZKQ-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.54
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 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 53495694) is 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCCC2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is KPZUPCRCLVVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 318.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 53495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).