[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate

C6H11NO4S — CID 174736299

IUPAC[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)O[C@H]1CCC(=O)N1
InChIInChI=1S/C6H11NO4S/c1-2-12(9,10)11-6-4-3-5(8)7-6/h6H,2-4H2,1H3,(H,7,8)/t6-/m0/s1
InChIKeyHBJYQIXGUQMYLH-LURJTMIESA-N
MW193.22 g/mol
LogP-0.41
Rot. Bonds3

About [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate

[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate (PubChem CID 174736299) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate
PubChem CID174736299
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)O[C@H]1CCC(=O)N1
InChIInChI=1S/C6H11NO4S/c1-2-12(9,10)11-6-4-3-5(8)7-6/h6H,2-4H2,1H3,(H,7,8)/t6-/m0/s1
InChIKeyHBJYQIXGUQMYLH-LURJTMIESA-N
XLogP-0.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.41
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 [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate?
The IUPAC name of [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate (CID 174736299) is [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate.
What is the SMILES notation for [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate?
The canonical SMILES for [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate is CCS(=O)(=O)O[C@H]1CCC(=O)N1.
What is the InChIKey of [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate?
The InChIKey is HBJYQIXGUQMYLH-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NO4S/c1-2-12(9,10)11-6-4-3-5(8)7-6/h6H,2-4H2,1H3,(H,7,8)/t6-/m0/s1.
What are the key properties of [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate?
[(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate has a molecular weight of 193.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxopyrrolidin-2-yl] ethanesulfonate is sourced from PubChem (CID 174736299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).