methyl sulfate;1H-pyrazol-2-ium

C4H8N2O4S — CID 22915177

IUPACmethyl sulfate;1H-pyrazol-2-ium
SMILESCOS(=O)(=O)[O-].c1c[nH][nH+]c1
InChIInChI=1S/C3H4N2.CH4O4S/c1-2-4-5-3-1;1-5-6(2,3)4/h1-3H,(H,4,5);1H3,(H,2,3,4)
InChIKeyICIHDUSPYJNBRL-UHFFFAOYSA-N
MW180.19 g/mol
LogP-1.08
Rot. Bonds1

About methyl sulfate;1H-pyrazol-2-ium

methyl sulfate;1H-pyrazol-2-ium (PubChem CID 22915177) has the molecular formula C4H8N2O4S and a molecular weight of 180.19 g/mol. Its IUPAC name is methyl sulfate;1H-pyrazol-2-ium.

Molecular Properties

Compound Namemethyl sulfate;1H-pyrazol-2-ium
PubChem CID22915177
Molecular FormulaC4H8N2O4S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Namemethyl sulfate;1H-pyrazol-2-ium
SMILESCOS(=O)(=O)[O-].c1c[nH][nH+]c1
InChIInChI=1S/C3H4N2.CH4O4S/c1-2-4-5-3-1;1-5-6(2,3)4/h1-3H,(H,4,5);1H3,(H,2,3,4)
InChIKeyICIHDUSPYJNBRL-UHFFFAOYSA-N
XLogP-1.08
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;1H-pyrazol-2-ium?
The IUPAC name of methyl sulfate;1H-pyrazol-2-ium (CID 22915177) is methyl sulfate;1H-pyrazol-2-ium.
What is the SMILES notation for methyl sulfate;1H-pyrazol-2-ium?
The canonical SMILES for methyl sulfate;1H-pyrazol-2-ium is COS(=O)(=O)[O-].c1c[nH][nH+]c1.
What is the InChIKey of methyl sulfate;1H-pyrazol-2-ium?
The InChIKey is ICIHDUSPYJNBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.CH4O4S/c1-2-4-5-3-1;1-5-6(2,3)4/h1-3H,(H,4,5);1H3,(H,2,3,4).
What are the key properties of methyl sulfate;1H-pyrazol-2-ium?
methyl sulfate;1H-pyrazol-2-ium has a molecular weight of 180.19 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;1H-pyrazol-2-ium is sourced from PubChem (CID 22915177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).