[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate

C13H17NO5S — CID 10828001

IUPAC[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(16,17)18-8-10(2)19-13-7-12(15)14-13/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyCRLPVJVAOLOXSB-GWCFXTLKSA-N
MW299.35 g/mol
LogP0.95
Rot. Bonds6

About [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate

[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate (PubChem CID 10828001) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate
PubChem CID10828001
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(16,17)18-8-10(2)19-13-7-12(15)14-13/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyCRLPVJVAOLOXSB-GWCFXTLKSA-N
XLogP0.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate (CID 10828001) is [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)cc1.
What is the InChIKey of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The InChIKey is CRLPVJVAOLOXSB-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(16,17)18-8-10(2)19-13-7-12(15)14-13/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-,13-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate?
[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate has a molecular weight of 299.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10828001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).