(1-methylsulfonylazetidin-3-yl) methanesulfonate

C5H11NO5S2 — CID 18343025

IUPAC(1-methylsulfonylazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C5H11NO5S2/c1-12(7,8)6-3-5(4-6)11-13(2,9)10/h5H,3-4H2,1-2H3
InChIKeyHEECNCBIWFYAQC-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.39
Rot. Bonds3

About (1-methylsulfonylazetidin-3-yl) methanesulfonate

(1-methylsulfonylazetidin-3-yl) methanesulfonate (PubChem CID 18343025) has the molecular formula C5H11NO5S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (1-methylsulfonylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylsulfonylazetidin-3-yl) methanesulfonate
PubChem CID18343025
Molecular FormulaC5H11NO5S2
Molecular Weight229.28 g/mol
Exact Mass229.01
IUPAC Name(1-methylsulfonylazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C5H11NO5S2/c1-12(7,8)6-3-5(4-6)11-13(2,9)10/h5H,3-4H2,1-2H3
InChIKeyHEECNCBIWFYAQC-UHFFFAOYSA-N
XLogP-1.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-methylsulfonylazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-methylsulfonylazetidin-3-yl) methanesulfonate (CID 18343025) is (1-methylsulfonylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-methylsulfonylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-methylsulfonylazetidin-3-yl) methanesulfonate is CS(=O)(=O)OC1CN(S(C)(=O)=O)C1.
What is the InChIKey of (1-methylsulfonylazetidin-3-yl) methanesulfonate?
The InChIKey is HEECNCBIWFYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S2/c1-12(7,8)6-3-5(4-6)11-13(2,9)10/h5H,3-4H2,1-2H3.
What are the key properties of (1-methylsulfonylazetidin-3-yl) methanesulfonate?
(1-methylsulfonylazetidin-3-yl) methanesulfonate has a molecular weight of 229.28 g/mol, XLogP of -1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 18343025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).