3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride

C9H16ClNO3S — CID 112594740

IUPAC3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCN1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c10-15(12,13)5-1-4-11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2
InChIKeyYXKPKNQKAQGFLM-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.81
Rot. Bonds4

About 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride

3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride (PubChem CID 112594740) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride
PubChem CID112594740
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCN1CC2CCC(C1)O2
InChIInChI=1S/C9H16ClNO3S/c10-15(12,13)5-1-4-11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2
InChIKeyYXKPKNQKAQGFLM-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
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 ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride?
The IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride (CID 112594740) is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCN1CC2CCC(C1)O2.
What is the InChIKey of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride?
The InChIKey is YXKPKNQKAQGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c10-15(12,13)5-1-4-11-6-8-2-3-9(7-11)14-8/h8-9H,1-7H2.
What are the key properties of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride?
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride has a molecular weight of 253.75 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propane-1-sulfonyl chloride is sourced from PubChem (CID 112594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).