azetidin-2-yl methanesulfonate

C4H9NO3S — CID 57226338

IUPACazetidin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCN1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-3-5-4/h4-5H,2-3H2,1H3
InChIKeyIQBKJDAETXKXNW-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.72
Rot. Bonds2

About azetidin-2-yl methanesulfonate

azetidin-2-yl methanesulfonate (PubChem CID 57226338) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is azetidin-2-yl methanesulfonate.

Molecular Properties

Compound Nameazetidin-2-yl methanesulfonate
PubChem CID57226338
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Nameazetidin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCN1
InChIInChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-3-5-4/h4-5H,2-3H2,1H3
InChIKeyIQBKJDAETXKXNW-UHFFFAOYSA-N
XLogP-0.72
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 ≤ 5-0.72
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-2-yl methanesulfonate?
The IUPAC name of azetidin-2-yl methanesulfonate (CID 57226338) is azetidin-2-yl methanesulfonate.
What is the SMILES notation for azetidin-2-yl methanesulfonate?
The canonical SMILES for azetidin-2-yl methanesulfonate is CS(=O)(=O)OC1CCN1.
What is the InChIKey of azetidin-2-yl methanesulfonate?
The InChIKey is IQBKJDAETXKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-9(6,7)8-4-2-3-5-4/h4-5H,2-3H2,1H3.
What are the key properties of azetidin-2-yl methanesulfonate?
azetidin-2-yl methanesulfonate has a molecular weight of 151.19 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-2-yl methanesulfonate is sourced from PubChem (CID 57226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).