[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate

C11H13NO4S — CID 87696669

IUPAC[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCC1=CC(=C(C=C1)S(=O)(=O)O[C@H]2CC(=O)N2)C
InChIInChI=1S/C11H13NO4S/c1-7-3-4-9(8(2)5-7)17(14,15)16-11-6-10(13)12-11/h3-5,11H,6H2,1-2H3,(H,12,13)/t11-/m0/s1
InChIKeyUYRVWINWBUYBNQ-NSHDSACASA-N
MW255.29 g/mol
LogP1.10
Rot. Bonds3

About [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate

[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate (PubChem CID 87696669) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
PubChem CID87696669
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCC1=CC(=C(C=C1)S(=O)(=O)O[C@H]2CC(=O)N2)C
InChIInChI=1S/C11H13NO4S/c1-7-3-4-9(8(2)5-7)17(14,15)16-11-6-10(13)12-11/h3-5,11H,6H2,1-2H3,(H,12,13)/t11-/m0/s1
InChIKeyUYRVWINWBUYBNQ-NSHDSACASA-N
XLogP1.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity400

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.10
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

1-Formamidoethyl 4-methylbenzenesulfonate
CID 60083729
Azetidin-2-one;4-methylbenzenesulfonic acid
CID 88700708
[(2S,3R)-3-amino-1-methyl-4-oxoazetidin-2-yl] 4-methylbenzenesulfonate
CID 88840535
3-Acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-Acetamidoethyl 2,4,6-trimethylbenzenesulfonate
CID 175952034
(5-Oxopyrrolidin-3-yl) 2,4-dimethylbenzenesulfonate
CID 176329787
[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate
CID 10757562
[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate
CID 10828001
4-methyl-N-[2-(4-oxoazetidin-2-yl)oxyethyl]benzenesulfonamide
CID 12792668
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 51162241
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(3-ethoxypropyl)propanamide
CID 51165019
[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 100958185

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate?
The IUPAC name of [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate (CID 87696669) is [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate?
The canonical SMILES for [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate is CC1=CC(=C(C=C1)S(=O)(=O)O[C@H]2CC(=O)N2)C.
What is the InChIKey of [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate?
The InChIKey is UYRVWINWBUYBNQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7-3-4-9(8(2)5-7)17(14,15)16-11-6-10(13)12-11/h3-5,11H,6H2,1-2H3,(H,12,13)/t11-/m0/s1.
What are the key properties of [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate?
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 87696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).