(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate

C11H13NO4S — CID 141017452

IUPAC(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate
SMILESCC1NC(=O)C1(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c1-8-11(10(13)12-8,16-17(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)
InChIKeyZMJWZKQEIJXUJL-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.38
Rot. Bonds3

About (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate

(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate (PubChem CID 141017452) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate
PubChem CID141017452
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate
SMILESCC1NC(=O)C1(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c1-8-11(10(13)12-8,16-17(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)
InChIKeyZMJWZKQEIJXUJL-UHFFFAOYSA-N
XLogP0.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.38
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 (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate?
The IUPAC name of (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate (CID 141017452) is (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate is CC1NC(=O)C1(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate?
The InChIKey is ZMJWZKQEIJXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-11(10(13)12-8,16-17(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13).
What are the key properties of (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate?
(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate has a molecular weight of 255.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 141017452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).