(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate

C13H9FN2O4S — CID 22567398

IUPAC(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate
SMILESO=c1[nH][nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C13H9FN2O4S/c14-8-2-1-3-10(6-8)21(18,19)20-9-4-5-12-11(7-9)13(17)16-15-12/h1-7H,(H2,15,16,17)
InChIKeySXHYNDDARYDGPU-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.76
Rot. Bonds3

About (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate

(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate (PubChem CID 22567398) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate
PubChem CID22567398
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate
SMILESO=c1[nH][nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C13H9FN2O4S/c14-8-2-1-3-10(6-8)21(18,19)20-9-4-5-12-11(7-9)13(17)16-15-12/h1-7H,(H2,15,16,17)
InChIKeySXHYNDDARYDGPU-UHFFFAOYSA-N
XLogP1.76
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
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 (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate?
The IUPAC name of (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate (CID 22567398) is (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate?
The canonical SMILES for (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate is O=c1[nH][nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate?
The InChIKey is SXHYNDDARYDGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c14-8-2-1-3-10(6-8)21(18,19)20-9-4-5-12-11(7-9)13(17)16-15-12/h1-7H,(H2,15,16,17).
What are the key properties of (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate?
(3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate has a molecular weight of 308.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroindazol-5-yl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 22567398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).