3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

C7H12ClNO3S — CID 66369919

IUPAC3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCl)N1CC2CCC(C1)O2
InChIInChI=1S/C7H12ClNO3S/c8-5-13(10,11)9-3-6-1-2-7(4-9)12-6/h6-7H,1-5H2
InChIKeyXRLZSFWUHBZCPU-UHFFFAOYSA-N
MW225.70 g/mol
LogP0.38
Rot. Bonds2

About 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369919) has the molecular formula C7H12ClNO3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369919
Molecular FormulaC7H12ClNO3S
Molecular Weight225.70 g/mol
Exact Mass225.02
IUPAC Name3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCl)N1CC2CCC(C1)O2
InChIInChI=1S/C7H12ClNO3S/c8-5-13(10,11)9-3-6-1-2-7(4-9)12-6/h6-7H,1-5H2
InChIKeyXRLZSFWUHBZCPU-UHFFFAOYSA-N
XLogP0.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 50.38
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 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369919) is 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(CCl)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XRLZSFWUHBZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3S/c8-5-13(10,11)9-3-6-1-2-7(4-9)12-6/h6-7H,1-5H2.
What are the key properties of 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 225.70 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).