2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid

C16H14N2O5S — CID 57168241

IUPAC2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid
SMILESO=c1cc(O)n(Cc2ccccc2S(=O)(=O)O)n1-c1ccccc1
InChIInChI=1S/C16H14N2O5S/c19-15-10-16(20)18(13-7-2-1-3-8-13)17(15)11-12-6-4-5-9-14(12)24(21,22)23/h1-10,19H,11H2,(H,21,22,23)
InChIKeyDTSDRTGIWVHFFH-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.64
Rot. Bonds4

About 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid

2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid (PubChem CID 57168241) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid
PubChem CID57168241
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid
SMILESO=c1cc(O)n(Cc2ccccc2S(=O)(=O)O)n1-c1ccccc1
InChIInChI=1S/C16H14N2O5S/c19-15-10-16(20)18(13-7-2-1-3-8-13)17(15)11-12-6-4-5-9-14(12)24(21,22)23/h1-10,19H,11H2,(H,21,22,23)
InChIKeyDTSDRTGIWVHFFH-UHFFFAOYSA-N
XLogP1.64
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid (CID 57168241) is 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid is O=c1cc(O)n(Cc2ccccc2S(=O)(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid?
The InChIKey is DTSDRTGIWVHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-15-10-16(20)18(13-7-2-1-3-8-13)17(15)11-12-6-4-5-9-14(12)24(21,22)23/h1-10,19H,11H2,(H,21,22,23).
What are the key properties of 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid?
2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid has a molecular weight of 346.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 57168241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).