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

C11H12N2O4S — CID 21330500

IUPAC[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
SMILESCc1ccccc1-n1[nH]c(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C11H12N2O4S/c1-8-4-2-3-5-10(8)13-11(14)6-9(12-13)7-18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyCSQNMAVSQYJXCI-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.86
Rot. Bonds3

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

[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid (PubChem CID 21330500) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
PubChem CID21330500
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
SMILESCc1ccccc1-n1[nH]c(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C11H12N2O4S/c1-8-4-2-3-5-10(8)13-11(14)6-9(12-13)7-18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyCSQNMAVSQYJXCI-UHFFFAOYSA-N
XLogP0.86
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.86
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-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The IUPAC name of [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid (CID 21330500) is [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid.
What is the SMILES notation for [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The canonical SMILES for [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid is Cc1ccccc1-n1[nH]c(CS(=O)(=O)O)cc1=O.
What is the InChIKey of [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
The InChIKey is CSQNMAVSQYJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8-4-2-3-5-10(8)13-11(14)6-9(12-13)7-18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17).
What are the key properties of [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid?
[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid is sourced from PubChem (CID 21330500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).