azetidin-3-yl methanesulfonate

C4H9NO3S — CID 7330605

IUPACazetidin-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CNC1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3
InChIKeyOQKCHUBGQMUWHK-UHFFFAOYSA-N
MW151.19 g/mol
LogP-1.07
Rot. Bonds2

About azetidin-3-yl methanesulfonate

azetidin-3-yl methanesulfonate (PubChem CID 7330605) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is azetidin-3-yl methanesulfonate.

Molecular Properties

Compound Nameazetidin-3-yl methanesulfonate
PubChem CID7330605
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Nameazetidin-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CNC1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3
InChIKeyOQKCHUBGQMUWHK-UHFFFAOYSA-N
XLogP-1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl methanesulfonate?
The IUPAC name of azetidin-3-yl methanesulfonate (CID 7330605) is azetidin-3-yl methanesulfonate.
What is the SMILES notation for azetidin-3-yl methanesulfonate?
The canonical SMILES for azetidin-3-yl methanesulfonate is CS(=O)(=O)OC1CNC1.
What is the InChIKey of azetidin-3-yl methanesulfonate?
The InChIKey is OQKCHUBGQMUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-5-3-4/h4-5H,2-3H2,1H3.
What are the key properties of azetidin-3-yl methanesulfonate?
azetidin-3-yl methanesulfonate has a molecular weight of 151.19 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl methanesulfonate is sourced from PubChem (CID 7330605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).