3-sulfonylpyrrolidin-2-one

C4H5NO3S — CID 21417371

IUPAC3-sulfonylpyrrolidin-2-one
SMILESO=C1NCCC1=S(=O)=O
InChIInChI=1S/C4H5NO3S/c6-4-3(9(7)8)1-2-5-4/h1-2H2,(H,5,6)
InChIKeyGAUAOPWNNUZRRT-UHFFFAOYSA-N
MW147.16 g/mol
LogP-1.44
Rot. Bonds

About 3-sulfonylpyrrolidin-2-one

3-sulfonylpyrrolidin-2-one (PubChem CID 21417371) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 3-sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-sulfonylpyrrolidin-2-one
PubChem CID21417371
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name3-sulfonylpyrrolidin-2-one
SMILESO=C1NCCC1=S(=O)=O
InChIInChI=1S/C4H5NO3S/c6-4-3(9(7)8)1-2-5-4/h1-2H2,(H,5,6)
InChIKeyGAUAOPWNNUZRRT-UHFFFAOYSA-N
XLogP-1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonylpyrrolidin-2-one?
The IUPAC name of 3-sulfonylpyrrolidin-2-one (CID 21417371) is 3-sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-sulfonylpyrrolidin-2-one is O=C1NCCC1=S(=O)=O.
What is the InChIKey of 3-sulfonylpyrrolidin-2-one?
The InChIKey is GAUAOPWNNUZRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c6-4-3(9(7)8)1-2-5-4/h1-2H2,(H,5,6).
What are the key properties of 3-sulfonylpyrrolidin-2-one?
3-sulfonylpyrrolidin-2-one has a molecular weight of 147.16 g/mol, XLogP of -1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylpyrrolidin-2-one is sourced from PubChem (CID 21417371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).