4-[2-(bromomethyl)butylsulfonyl]oxane

C10H19BrO3S — CID 65000551

IUPAC4-[2-(bromomethyl)butylsulfonyl]oxane
SMILESCCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H19BrO3S/c1-2-9(7-11)8-15(12,13)10-3-5-14-6-4-10/h9-10H,2-8H2,1H3
InChIKeyFZZNVJXLOWYELK-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-(bromomethyl)butylsulfonyl]oxane

4-[2-(bromomethyl)butylsulfonyl]oxane (PubChem CID 65000551) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butylsulfonyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)butylsulfonyl]oxane
PubChem CID65000551
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name4-[2-(bromomethyl)butylsulfonyl]oxane
SMILESCCC(CBr)CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H19BrO3S/c1-2-9(7-11)8-15(12,13)10-3-5-14-6-4-10/h9-10H,2-8H2,1H3
InChIKeyFZZNVJXLOWYELK-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.00
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)butylsulfonyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)butylsulfonyl]oxane (CID 65000551) is 4-[2-(bromomethyl)butylsulfonyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)butylsulfonyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)butylsulfonyl]oxane is CCC(CBr)CS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)butylsulfonyl]oxane?
The InChIKey is FZZNVJXLOWYELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-2-9(7-11)8-15(12,13)10-3-5-14-6-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)butylsulfonyl]oxane?
4-[2-(bromomethyl)butylsulfonyl]oxane has a molecular weight of 299.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butylsulfonyl]oxane is sourced from PubChem (CID 65000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).