(1-propylsulfonylazetidin-3-yl) methanesulfonate

C7H15NO5S2 — CID 57467237

IUPAC(1-propylsulfonylazetidin-3-yl) methanesulfonate
SMILESCCCS(=O)(=O)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO5S2/c1-3-4-15(11,12)8-5-7(6-8)13-14(2,9)10/h7H,3-6H2,1-2H3
InChIKeyCSOLKTSXMZMRMK-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.61
Rot. Bonds5

About (1-propylsulfonylazetidin-3-yl) methanesulfonate

(1-propylsulfonylazetidin-3-yl) methanesulfonate (PubChem CID 57467237) has the molecular formula C7H15NO5S2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1-propylsulfonylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-propylsulfonylazetidin-3-yl) methanesulfonate
PubChem CID57467237
Molecular FormulaC7H15NO5S2
Molecular Weight257.33 g/mol
Exact Mass257.04
IUPAC Name(1-propylsulfonylazetidin-3-yl) methanesulfonate
SMILESCCCS(=O)(=O)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO5S2/c1-3-4-15(11,12)8-5-7(6-8)13-14(2,9)10/h7H,3-6H2,1-2H3
InChIKeyCSOLKTSXMZMRMK-UHFFFAOYSA-N
XLogP-0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.61
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-propylsulfonylazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-propylsulfonylazetidin-3-yl) methanesulfonate (CID 57467237) is (1-propylsulfonylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-propylsulfonylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-propylsulfonylazetidin-3-yl) methanesulfonate is CCCS(=O)(=O)N1CC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-propylsulfonylazetidin-3-yl) methanesulfonate?
The InChIKey is CSOLKTSXMZMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S2/c1-3-4-15(11,12)8-5-7(6-8)13-14(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of (1-propylsulfonylazetidin-3-yl) methanesulfonate?
(1-propylsulfonylazetidin-3-yl) methanesulfonate has a molecular weight of 257.33 g/mol, XLogP of -0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylsulfonylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 57467237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).