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

C9H16ClNO3S — CID 66371447

IUPAC3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c10-4-1-5-15(12,13)11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2
InChIKeyZLRWKRIDAWMUQM-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.81
Rot. Bonds4

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

3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66371447) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66371447
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCCl)N1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c10-4-1-5-15(12,13)11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2
InChIKeyZLRWKRIDAWMUQM-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.81
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-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66371447) is 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(CCCCl)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is ZLRWKRIDAWMUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c10-4-1-5-15(12,13)11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2.
What are the key properties of 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 253.75 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66371447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).