1H-pyrazol-2-ium-4-sulfonate

C3H4N2O3S — CID 139175172

IUPAC1H-pyrazol-2-ium-4-sulfonate
SMILESO=S(=O)([O-])c1c[nH][nH+]c1
InChIInChI=1S/C3H4N2O3S/c6-9(7,8)3-1-4-5-2-3/h1-2H,(H,4,5)(H,6,7,8)
InChIKeyXGCDCDCJNZFVSH-UHFFFAOYSA-N
MW148.14 g/mol
LogP-1.27
Rot. Bonds1

About 1H-pyrazol-2-ium-4-sulfonate

1H-pyrazol-2-ium-4-sulfonate (PubChem CID 139175172) has the molecular formula C3H4N2O3S and a molecular weight of 148.14 g/mol. Its IUPAC name is 1H-pyrazol-2-ium-4-sulfonate.

Molecular Properties

Compound Name1H-pyrazol-2-ium-4-sulfonate
PubChem CID139175172
Molecular FormulaC3H4N2O3S
Molecular Weight148.14 g/mol
Exact Mass147.99
IUPAC Name1H-pyrazol-2-ium-4-sulfonate
SMILESO=S(=O)([O-])c1c[nH][nH+]c1
InChIInChI=1S/C3H4N2O3S/c6-9(7,8)3-1-4-5-2-3/h1-2H,(H,4,5)(H,6,7,8)
InChIKeyXGCDCDCJNZFVSH-UHFFFAOYSA-N
XLogP-1.27
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1H-pyrazol-2-ium-4-sulfonate?
The IUPAC name of 1H-pyrazol-2-ium-4-sulfonate (CID 139175172) is 1H-pyrazol-2-ium-4-sulfonate.
What is the SMILES notation for 1H-pyrazol-2-ium-4-sulfonate?
The canonical SMILES for 1H-pyrazol-2-ium-4-sulfonate is O=S(=O)([O-])c1c[nH][nH+]c1.
What is the InChIKey of 1H-pyrazol-2-ium-4-sulfonate?
The InChIKey is XGCDCDCJNZFVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3S/c6-9(7,8)3-1-4-5-2-3/h1-2H,(H,4,5)(H,6,7,8).
What are the key properties of 1H-pyrazol-2-ium-4-sulfonate?
1H-pyrazol-2-ium-4-sulfonate has a molecular weight of 148.14 g/mol, XLogP of -1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-2-ium-4-sulfonate is sourced from PubChem (CID 139175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).