2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane

C12H23BrO3S — CID 106493745

IUPAC2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane
SMILESCCC(CC)(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)8-11-6-5-7-16-11/h11H,3-10H2,1-2H3
InChIKeyPRKRXUQKWBQCMS-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.78
Rot. Bonds7

About 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane

2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane (PubChem CID 106493745) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane
PubChem CID106493745
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane
SMILESCCC(CC)(CBr)CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)8-11-6-5-7-16-11/h11H,3-10H2,1-2H3
InChIKeyPRKRXUQKWBQCMS-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Bromomethyl)-2-ethylbutyl]sulfonyloxane
CID 64998492
3-(Bromomethyl)-3-(3-methoxypropylsulfonylmethyl)pentane
CID 64998599
3-(Bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
CID 64998968
4-(Bromomethyl)-4-(2-methylsulfonylethylsulfonylmethyl)oxane
CID 65004166
4-(Bromomethyl)-4-(3-methoxypropylsulfonylmethyl)oxane
CID 65004167
4-(Bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane
CID 65004494
4-(Bromomethyl)-4-(butan-2-ylsulfonylmethyl)oxane
CID 65004618
4-(Bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
4-(Bromomethyl)-4-(2-methylpropylsulfonylmethyl)oxane
CID 65004667
4-(Bromomethyl)-4-(tert-butylsulfonylmethyl)oxane
CID 65004668
4-(Bromomethyl)-4-(propylsulfonylmethyl)oxane
CID 65004669
4-(Bromomethyl)-4-(2-methoxyethylsulfonylmethyl)oxane
CID 65004716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane?
The IUPAC name of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane (CID 106493745) is 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane.
What is the SMILES notation for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane?
The canonical SMILES for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane is CCC(CC)(CBr)CS(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane?
The InChIKey is PRKRXUQKWBQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)8-11-6-5-7-16-11/h11H,3-10H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane?
2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane has a molecular weight of 327.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfonylmethyl]oxolane is sourced from PubChem (CID 106493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).