4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid

C11H13N3O5S — CID 139642349

IUPAC4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid
SMILESO=C1C/C(=N\CCO)NN1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H13N3O5S/c15-6-5-12-10-7-11(16)14(13-10)8-1-3-9(4-2-8)20(17,18)19/h1-4,15H,5-7H2,(H,12,13)(H,17,18,19)
InChIKeyRQCFGMRXKZSXIX-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.43
Rot. Bonds4

About 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid

4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid (PubChem CID 139642349) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid
PubChem CID139642349
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid
SMILESO=C1C/C(=N\CCO)NN1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H13N3O5S/c15-6-5-12-10-7-11(16)14(13-10)8-1-3-9(4-2-8)20(17,18)19/h1-4,15H,5-7H2,(H,12,13)(H,17,18,19)
InChIKeyRQCFGMRXKZSXIX-UHFFFAOYSA-N
XLogP-0.43
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid (CID 139642349) is 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid is O=C1C/C(=N\CCO)NN1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid?
The InChIKey is RQCFGMRXKZSXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-6-5-12-10-7-11(16)14(13-10)8-1-3-9(4-2-8)20(17,18)19/h1-4,15H,5-7H2,(H,12,13)(H,17,18,19).
What are the key properties of 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid?
4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid has a molecular weight of 299.31 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethylimino)-5-oxopyrazolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 139642349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).