4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane

C13H23BrO3S — CID 65004165

IUPAC4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
SMILESO=S(=O)(CC1CCCC1)CC1(CBr)CCOCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(5-7-17-8-6-13)11-18(15,16)9-12-3-1-2-4-12/h12H,1-11H2
InChIKeyWEPAGNXXLDTHJS-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.78
Rot. Bonds5

About 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane

4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane (PubChem CID 65004165) has the molecular formula C13H23BrO3S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
PubChem CID65004165
Molecular FormulaC13H23BrO3S
Molecular Weight339.30 g/mol
Exact Mass338.06
IUPAC Name4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane
SMILESO=S(=O)(CC1CCCC1)CC1(CBr)CCOCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(5-7-17-8-6-13)11-18(15,16)9-12-3-1-2-4-12/h12H,1-11H2
InChIKeyWEPAGNXXLDTHJS-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
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-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane (CID 65004165) is 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane is O=S(=O)(CC1CCCC1)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane?
The InChIKey is WEPAGNXXLDTHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO3S/c14-10-13(5-7-17-8-6-13)11-18(15,16)9-12-3-1-2-4-12/h12H,1-11H2.
What are the key properties of 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane?
4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane has a molecular weight of 339.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(cyclopentylmethylsulfonylmethyl)oxane is sourced from PubChem (CID 65004165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).