azetidin-3-ylmethyl methanesulfonate

C5H11NO3S — CID 87158635

IUPACazetidin-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNC1
InChIInChI=1S/C5H11NO3S/c1-10(7,8)9-4-5-2-6-3-5/h5-6H,2-4H2,1H3
InChIKeyZPCRBSSQLUFZGY-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.82
Rot. Bonds3

About azetidin-3-ylmethyl methanesulfonate

azetidin-3-ylmethyl methanesulfonate (PubChem CID 87158635) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is azetidin-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Nameazetidin-3-ylmethyl methanesulfonate
PubChem CID87158635
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Nameazetidin-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNC1
InChIInChI=1S/C5H11NO3S/c1-10(7,8)9-4-5-2-6-3-5/h5-6H,2-4H2,1H3
InChIKeyZPCRBSSQLUFZGY-UHFFFAOYSA-N
XLogP-0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.82
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-ylmethyl methanesulfonate?
The IUPAC name of azetidin-3-ylmethyl methanesulfonate (CID 87158635) is azetidin-3-ylmethyl methanesulfonate.
What is the SMILES notation for azetidin-3-ylmethyl methanesulfonate?
The canonical SMILES for azetidin-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CNC1.
What is the InChIKey of azetidin-3-ylmethyl methanesulfonate?
The InChIKey is ZPCRBSSQLUFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10(7,8)9-4-5-2-6-3-5/h5-6H,2-4H2,1H3.
What are the key properties of azetidin-3-ylmethyl methanesulfonate?
azetidin-3-ylmethyl methanesulfonate has a molecular weight of 165.21 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl methanesulfonate is sourced from PubChem (CID 87158635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).