4-(bromomethyl)-4-(methylsulfonylmethyl)oxane

C8H15BrO3S — CID 65004771

IUPAC4-(bromomethyl)-4-(methylsulfonylmethyl)oxane
SMILESCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C8H15BrO3S/c1-13(10,11)7-8(6-9)2-4-12-5-3-8/h2-7H2,1H3
InChIKeyQYLALZRZALGVEO-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.22
Rot. Bonds3

About 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane

4-(bromomethyl)-4-(methylsulfonylmethyl)oxane (PubChem CID 65004771) has the molecular formula C8H15BrO3S and a molecular weight of 271.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(methylsulfonylmethyl)oxane
PubChem CID65004771
Molecular FormulaC8H15BrO3S
Molecular Weight271.18 g/mol
Exact Mass269.99
IUPAC Name4-(bromomethyl)-4-(methylsulfonylmethyl)oxane
SMILESCS(=O)(=O)CC1(CBr)CCOCC1
InChIInChI=1S/C8H15BrO3S/c1-13(10,11)7-8(6-9)2-4-12-5-3-8/h2-7H2,1H3
InChIKeyQYLALZRZALGVEO-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.22
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-(bromomethyl)-4-(methylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane (CID 65004771) is 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane is CS(=O)(=O)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane?
The InChIKey is QYLALZRZALGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3S/c1-13(10,11)7-8(6-9)2-4-12-5-3-8/h2-7H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(methylsulfonylmethyl)oxane has a molecular weight of 271.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(methylsulfonylmethyl)oxane is sourced from PubChem (CID 65004771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).