sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

C12H12N2NaO6S+ — CID 162368120

IUPACsodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na+]
InChIInChI=1S/C12H12N2O6S.Na/c1-2-20-12(16)10-7-11(15)14(13-10)8-3-5-9(6-4-8)21(17,18)19;/h3-6H,2,7H2,1H3,(H,17,18,19);/q;+1
InChIKeyGNXIJSWIFNGBLX-UHFFFAOYSA-N
MW335.29 g/mol
LogP-2.41
Rot. Bonds4

About sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (PubChem CID 162368120) has the molecular formula C12H12N2NaO6S+ and a molecular weight of 335.29 g/mol. Its IUPAC name is sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
PubChem CID162368120
Molecular FormulaC12H12N2NaO6S+
Molecular Weight335.29 g/mol
Exact Mass335.03
IUPAC Namesodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na+]
InChIInChI=1S/C12H12N2O6S.Na/c1-2-20-12(16)10-7-11(15)14(13-10)8-3-5-9(6-4-8)21(17,18)19;/h3-6H,2,7H2,1H3,(H,17,18,19);/q;+1
InChIKeyGNXIJSWIFNGBLX-UHFFFAOYSA-N
XLogP-2.41
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (CID 162368120) is sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na+].
What is the InChIKey of sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The InChIKey is GNXIJSWIFNGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S.Na/c1-2-20-12(16)10-7-11(15)14(13-10)8-3-5-9(6-4-8)21(17,18)19;/h3-6H,2,7H2,1H3,(H,17,18,19);/q;+1.
What are the key properties of sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid has a molecular weight of 335.29 g/mol, XLogP of -2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 162368120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).