1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine

C7H14BrNO2S — CID 83086894

IUPAC1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO2S/c1-7(2)4-3-5-9(7)12(10,11)6-8/h3-6H2,1-2H3
InChIKeyOTJFLQSUOJJNJE-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.54
Rot. Bonds2

About 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine

1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine (PubChem CID 83086894) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine
PubChem CID83086894
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO2S/c1-7(2)4-3-5-9(7)12(10,11)6-8/h3-6H2,1-2H3
InChIKeyOTJFLQSUOJJNJE-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.54
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 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine (CID 83086894) is 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine is CC1(C)CCCN1S(=O)(=O)CBr.
What is the InChIKey of 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine?
The InChIKey is OTJFLQSUOJJNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-7(2)4-3-5-9(7)12(10,11)6-8/h3-6H2,1-2H3.
What are the key properties of 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine?
1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine has a molecular weight of 256.16 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 83086894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).