4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane

C13H23BrO3S — CID 65006741

IUPAC4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CCCCC1)C1CCOCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)12-4-8-17-9-5-12/h12H,1-11H2
InChIKeyJPHJCQMNCOSUIW-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.93
Rot. Bonds4

About 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane

4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane (PubChem CID 65006741) has the molecular formula C13H23BrO3S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane
PubChem CID65006741
Molecular FormulaC13H23BrO3S
Molecular Weight339.30 g/mol
Exact Mass338.06
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CCCCC1)C1CCOCC1
InChIInChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)12-4-8-17-9-5-12/h12H,1-11H2
InChIKeyJPHJCQMNCOSUIW-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.93
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-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane (CID 65006741) is 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane is O=S(=O)(CC1(CBr)CCCCC1)C1CCOCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane?
The InChIKey is JPHJCQMNCOSUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO3S/c14-10-13(6-2-1-3-7-13)11-18(15,16)12-4-8-17-9-5-12/h12H,1-11H2.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane?
4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane has a molecular weight of 339.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]oxane is sourced from PubChem (CID 65006741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).