2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid

C15H12N2O4S — CID 23342607

IUPAC2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H12N2O4S/c18-15-10-12(11-6-2-1-3-7-11)16-17(15)13-8-4-5-9-14(13)22(19,20)21/h1-10,16H,(H,19,20,21)
InChIKeyPENYINTUTHNZGR-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.08
Rot. Bonds3

About 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid

2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 23342607) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID23342607
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H12N2O4S/c18-15-10-12(11-6-2-1-3-7-11)16-17(15)13-8-4-5-9-14(13)22(19,20)21/h1-10,16H,(H,19,20,21)
InChIKeyPENYINTUTHNZGR-UHFFFAOYSA-N
XLogP2.08
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid (CID 23342607) is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid is O=c1cc(-c2ccccc2)[nH]n1-c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is PENYINTUTHNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-15-10-12(11-6-2-1-3-7-11)16-17(15)13-8-4-5-9-14(13)22(19,20)21/h1-10,16H,(H,19,20,21).
What are the key properties of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid?
2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 316.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 23342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).