4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane

C11H21BrO3S — CID 65012519

IUPAC4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane
SMILESCC(C)C(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-9(2)10(7-12)8-16(13,14)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3
InChIKeyXKFIJTSTEWNHQS-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.25
Rot. Bonds5

About 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane

4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane (PubChem CID 65012519) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane
PubChem CID65012519
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane
SMILESCC(C)C(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-9(2)10(7-12)8-16(13,14)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3
InChIKeyXKFIJTSTEWNHQS-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.25
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)-3-methylbutyl]sulfonyloxane?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane (CID 65012519) is 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane is CC(C)C(CBr)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane?
The InChIKey is XKFIJTSTEWNHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-9(2)10(7-12)8-16(13,14)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane?
4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane has a molecular weight of 313.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyloxane is sourced from PubChem (CID 65012519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).