5-phenyl-1H-pyrazole-4-sulfonic acid

C9H8N2O3S — CID 54210570

IUPAC5-phenyl-1H-pyrazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H8N2O3S/c12-15(13,14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)(H,12,13,14)
InChIKeyPVQSGQXFPPXIOO-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.32
Rot. Bonds2

About 5-phenyl-1H-pyrazole-4-sulfonic acid

5-phenyl-1H-pyrazole-4-sulfonic acid (PubChem CID 54210570) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-phenyl-1H-pyrazole-4-sulfonic acid.

Molecular Properties

Compound Name5-phenyl-1H-pyrazole-4-sulfonic acid
PubChem CID54210570
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name5-phenyl-1H-pyrazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H8N2O3S/c12-15(13,14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)(H,12,13,14)
InChIKeyPVQSGQXFPPXIOO-UHFFFAOYSA-N
XLogP1.32
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1H-pyrazole-4-sulfonic acid?
The IUPAC name of 5-phenyl-1H-pyrazole-4-sulfonic acid (CID 54210570) is 5-phenyl-1H-pyrazole-4-sulfonic acid.
What is the SMILES notation for 5-phenyl-1H-pyrazole-4-sulfonic acid?
The canonical SMILES for 5-phenyl-1H-pyrazole-4-sulfonic acid is O=S(=O)(O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1H-pyrazole-4-sulfonic acid?
The InChIKey is PVQSGQXFPPXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-15(13,14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)(H,12,13,14).
What are the key properties of 5-phenyl-1H-pyrazole-4-sulfonic acid?
5-phenyl-1H-pyrazole-4-sulfonic acid has a molecular weight of 224.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1H-pyrazole-4-sulfonic acid is sourced from PubChem (CID 54210570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).