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

C10H17BrO3S — CID 65008326

IUPAC4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CC1)C1CCOCC1
InChIInChI=1S/C10H17BrO3S/c11-7-10(3-4-10)8-15(12,13)9-1-5-14-6-2-9/h9H,1-8H2
InChIKeyQHELXIWSIXZDQD-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.76
Rot. Bonds4

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

4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane (PubChem CID 65008326) has the molecular formula C10H17BrO3S and a molecular weight of 297.21 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane
PubChem CID65008326
Molecular FormulaC10H17BrO3S
Molecular Weight297.21 g/mol
Exact Mass296.01
IUPAC Name4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane
SMILESO=S(=O)(CC1(CBr)CC1)C1CCOCC1
InChIInChI=1S/C10H17BrO3S/c11-7-10(3-4-10)8-15(12,13)9-1-5-14-6-2-9/h9H,1-8H2
InChIKeyQHELXIWSIXZDQD-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.76
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)cyclopropyl]methylsulfonyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane (CID 65008326) is 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane is O=S(=O)(CC1(CBr)CC1)C1CCOCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane?
The InChIKey is QHELXIWSIXZDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3S/c11-7-10(3-4-10)8-15(12,13)9-1-5-14-6-2-9/h9H,1-8H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane?
4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane has a molecular weight of 297.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]oxane is sourced from PubChem (CID 65008326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).