[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid

C10H8Cl2N2O4S — CID 54148989

IUPAC[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
SMILESO=c1cc(CS(=O)(=O)O)[nH]n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H8Cl2N2O4S/c11-6-1-2-8(12)9(3-6)14-10(15)4-7(13-14)5-19(16,17)18/h1-4,13H,5H2,(H,16,17,18)
InChIKeyOGKHKYNJDYYYHV-UHFFFAOYSA-N
MW323.16 g/mol
LogP1.86
Rot. Bonds3

About [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid

[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid (PubChem CID 54148989) has the molecular formula C10H8Cl2N2O4S and a molecular weight of 323.16 g/mol. Its IUPAC name is [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
PubChem CID54148989
Molecular FormulaC10H8Cl2N2O4S
Molecular Weight323.16 g/mol
Exact Mass321.96
IUPAC Name[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
SMILESO=c1cc(CS(=O)(=O)O)[nH]n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H8Cl2N2O4S/c11-6-1-2-8(12)9(3-6)14-10(15)4-7(13-14)5-19(16,17)18/h1-4,13H,5H2,(H,16,17,18)
InChIKeyOGKHKYNJDYYYHV-UHFFFAOYSA-N
XLogP1.86
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 51.86
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-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The IUPAC name of [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid (CID 54148989) is [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid.
What is the SMILES notation for [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The canonical SMILES for [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid is O=c1cc(CS(=O)(=O)O)[nH]n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The InChIKey is OGKHKYNJDYYYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O4S/c11-6-1-2-8(12)9(3-6)14-10(15)4-7(13-14)5-19(16,17)18/h1-4,13H,5H2,(H,16,17,18).
What are the key properties of [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid has a molecular weight of 323.16 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid is sourced from PubChem (CID 54148989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).