2-(2-methylsulfonylacetyl)oxyethanediazonium

C5H9N2O4S+ — CID 175572454

IUPAC2-(2-methylsulfonylacetyl)oxyethanediazonium
SMILESCS(=O)(=O)CC(=O)OCC[N+]#N
InChIInChI=1S/C5H9N2O4S/c1-12(9,10)4-5(8)11-3-2-7-6/h2-4H2,1H3/q+1
InChIKeyPIHJGEWUQPJNEZ-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.57
Rot. Bonds4

About 2-(2-methylsulfonylacetyl)oxyethanediazonium

2-(2-methylsulfonylacetyl)oxyethanediazonium (PubChem CID 175572454) has the molecular formula C5H9N2O4S+ and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-(2-methylsulfonylacetyl)oxyethanediazonium.

Molecular Properties

Compound Name2-(2-methylsulfonylacetyl)oxyethanediazonium
PubChem CID175572454
Molecular FormulaC5H9N2O4S+
Molecular Weight193.20 g/mol
Exact Mass193.03
IUPAC Name2-(2-methylsulfonylacetyl)oxyethanediazonium
SMILESCS(=O)(=O)CC(=O)OCC[N+]#N
InChIInChI=1S/C5H9N2O4S/c1-12(9,10)4-5(8)11-3-2-7-6/h2-4H2,1H3/q+1
InChIKeyPIHJGEWUQPJNEZ-UHFFFAOYSA-N
XLogP-0.57
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze 2-(2-methylsulfonylacetyl)oxyethanediazonium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylacetyl)oxyethanediazonium?
The IUPAC name of 2-(2-methylsulfonylacetyl)oxyethanediazonium (CID 175572454) is 2-(2-methylsulfonylacetyl)oxyethanediazonium.
What is the SMILES notation for 2-(2-methylsulfonylacetyl)oxyethanediazonium?
The canonical SMILES for 2-(2-methylsulfonylacetyl)oxyethanediazonium is CS(=O)(=O)CC(=O)OCC[N+]#N.
What is the InChIKey of 2-(2-methylsulfonylacetyl)oxyethanediazonium?
The InChIKey is PIHJGEWUQPJNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O4S/c1-12(9,10)4-5(8)11-3-2-7-6/h2-4H2,1H3/q+1.
What are the key properties of 2-(2-methylsulfonylacetyl)oxyethanediazonium?
2-(2-methylsulfonylacetyl)oxyethanediazonium has a molecular weight of 193.20 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylacetyl)oxyethanediazonium is sourced from PubChem (CID 175572454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).