(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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Related Compounds

[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 101229532
(1-phenylcyclopropyl) methanesulfonate
CID 131853977
[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate
CID 10101102
3,7-dimethyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64884255
(3S,4S)-3,4-dimethyl-3-phenylpyrrolidine-2,5-dione
CID 921939
3-methyl-1,5-diphenyl-6-azabicyclo[3.1.1]heptan-7-one
CID 16642154
(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
CID 22572228
3-hydroxy-3-phenylpyrrolidine-2,5-dione;methanesulfonic acid
CID 87188920
[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
CID 139901418
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
5-methyl-2-phenyl-3H-1,3-thiazol-2-ol
CID 174291354
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538

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).