5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid

C21H17N3O5S — CID 135442755

IUPAC5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
SMILESO=C1C/C(=N\c2ccccc2)NN1c1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H17N3O5S/c25-21-14-20(22-15-7-3-1-4-8-15)23-24(21)16-11-12-18(19(13-16)30(26,27)28)29-17-9-5-2-6-10-17/h1-13H,14H2,(H,22,23)(H,26,27,28)
InChIKeyCJFLMQCTXQZOEU-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.70
Rot. Bonds5

About 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid

5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid (PubChem CID 135442755) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
PubChem CID135442755
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
SMILESO=C1C/C(=N\c2ccccc2)NN1c1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H17N3O5S/c25-21-14-20(22-15-7-3-1-4-8-15)23-24(21)16-11-12-18(19(13-16)30(26,27)28)29-17-9-5-2-6-10-17/h1-13H,14H2,(H,22,23)(H,26,27,28)
InChIKeyCJFLMQCTXQZOEU-UHFFFAOYSA-N
XLogP3.70
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid (CID 135442755) is 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid is O=C1C/C(=N\c2ccccc2)NN1c1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid?
The InChIKey is CJFLMQCTXQZOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c25-21-14-20(22-15-7-3-1-4-8-15)23-24(21)16-11-12-18(19(13-16)30(26,27)28)29-17-9-5-2-6-10-17/h1-13H,14H2,(H,22,23)(H,26,27,28).
What are the key properties of 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid?
5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid has a molecular weight of 423.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 135442755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).