4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane

C12H23BrO3S — CID 64998492

IUPAC4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane
SMILESCCC(CC)(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)11-5-7-16-8-6-11/h11H,3-10H2,1-2H3
InChIKeyYVUFBRLSGJVZCI-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.78
Rot. Bonds6

About 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane

4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane (PubChem CID 64998492) has the molecular formula C12H23BrO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane
PubChem CID64998492
Molecular FormulaC12H23BrO3S
Molecular Weight327.28 g/mol
Exact Mass326.06
IUPAC Name4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane
SMILESCCC(CC)(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)11-5-7-16-8-6-11/h11H,3-10H2,1-2H3
InChIKeyYVUFBRLSGJVZCI-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane?
The IUPAC name of 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane (CID 64998492) is 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane is CCC(CC)(CBr)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane?
The InChIKey is YVUFBRLSGJVZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3S/c1-3-12(4-2,9-13)10-17(14,15)11-5-7-16-8-6-11/h11H,3-10H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane?
4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane has a molecular weight of 327.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-ethylbutyl]sulfonyloxane is sourced from PubChem (CID 64998492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).