2-(5-oxopyrazol-3-yl)benzenesulfonic acid

C9H6N2O4S — CID 18963162

IUPAC2-(5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESO=C1C=C(c2ccccc2S(=O)(=O)O)N=N1
InChIInChI=1S/C9H6N2O4S/c12-9-5-7(10-11-9)6-3-1-2-4-8(6)16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyHAUTYAFADCRCOL-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.27
Rot. Bonds2

About 2-(5-oxopyrazol-3-yl)benzenesulfonic acid

2-(5-oxopyrazol-3-yl)benzenesulfonic acid (PubChem CID 18963162) has the molecular formula C9H6N2O4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-(5-oxopyrazol-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(5-oxopyrazol-3-yl)benzenesulfonic acid
PubChem CID18963162
Molecular FormulaC9H6N2O4S
Molecular Weight238.22 g/mol
Exact Mass238.00
IUPAC Name2-(5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESO=C1C=C(c2ccccc2S(=O)(=O)O)N=N1
InChIInChI=1S/C9H6N2O4S/c12-9-5-7(10-11-9)6-3-1-2-4-8(6)16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyHAUTYAFADCRCOL-UHFFFAOYSA-N
XLogP1.27
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

p-Sulfophenyl-3-methyl-5-pyrazolon
CID 21264845
Sulfophenyl-5-pyrazolone
CID 21805229
Methyl(sulfophenyl) pyrazolone
CID 23323185
p-Sulphophenyl methyl pyrazolone
CID 154091264
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
3-Benzyl-5-oxopyrazole-4-sulfonic acid
CID 54317475
2-Methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
CID 57143551
Disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate
CID 87142626
3-(4-Methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
CID 87142693
3-[(5-Oxopyrazol-3-yl)methyl]benzenesulfonic acid
CID 87142694
4-(5-Oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
CID 87142777

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The IUPAC name of 2-(5-oxopyrazol-3-yl)benzenesulfonic acid (CID 18963162) is 2-(5-oxopyrazol-3-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The canonical SMILES for 2-(5-oxopyrazol-3-yl)benzenesulfonic acid is O=C1C=C(c2ccccc2S(=O)(=O)O)N=N1.
What is the InChIKey of 2-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The InChIKey is HAUTYAFADCRCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S/c12-9-5-7(10-11-9)6-3-1-2-4-8(6)16(13,14)15/h1-5H,(H,13,14,15).
What are the key properties of 2-(5-oxopyrazol-3-yl)benzenesulfonic acid?
2-(5-oxopyrazol-3-yl)benzenesulfonic acid has a molecular weight of 238.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxopyrazol-3-yl)benzenesulfonic acid is sourced from PubChem (CID 18963162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).