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

C11H19BrO3S — CID 65009267

IUPAC4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CCC1)C1CCOCC1
InChIInChI=1S/C11H19BrO3S/c12-8-11(4-1-5-11)9-16(13,14)10-2-6-15-7-3-10/h10H,1-9H2
InChIKeyDLQNFKPDASBUKW-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.15
Rot. Bonds4

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

4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane (PubChem CID 65009267) has the molecular formula C11H19BrO3S and a molecular weight of 311.24 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane
PubChem CID65009267
Molecular FormulaC11H19BrO3S
Molecular Weight311.24 g/mol
Exact Mass310.02
IUPAC Name4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CCC1)C1CCOCC1
InChIInChI=1S/C11H19BrO3S/c12-8-11(4-1-5-11)9-16(13,14)10-2-6-15-7-3-10/h10H,1-9H2
InChIKeyDLQNFKPDASBUKW-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.15
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)cyclobutyl]methylsulfonyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane (CID 65009267) is 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane is O=S(=O)(CC1(CBr)CCC1)C1CCOCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane?
The InChIKey is DLQNFKPDASBUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3S/c12-8-11(4-1-5-11)9-16(13,14)10-2-6-15-7-3-10/h10H,1-9H2.
What are the key properties of 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane?
4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane has a molecular weight of 311.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]oxane is sourced from PubChem (CID 65009267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).