dioxetane;sulfuric acid

C2H6O6S — CID 87399440

IUPACdioxetane;sulfuric acid
SMILESC1COO1.O=S(=O)(O)O
InChIInChI=1S/C2H4O2.H2O4S/c1-2-4-3-1;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
InChIKeyPZPMGGMRWAFDAM-UHFFFAOYSA-N
MW158.13 g/mol
LogP-0.70
Rot. Bonds

About dioxetane;sulfuric acid

dioxetane;sulfuric acid (PubChem CID 87399440) has the molecular formula C2H6O6S and a molecular weight of 158.13 g/mol. Its IUPAC name is dioxetane;sulfuric acid.

Molecular Properties

Compound Namedioxetane;sulfuric acid
PubChem CID87399440
Molecular FormulaC2H6O6S
Molecular Weight158.13 g/mol
Exact Mass157.99
IUPAC Namedioxetane;sulfuric acid
SMILESC1COO1.O=S(=O)(O)O
InChIInChI=1S/C2H4O2.H2O4S/c1-2-4-3-1;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
InChIKeyPZPMGGMRWAFDAM-UHFFFAOYSA-N
XLogP-0.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dioxetane;sulfuric acid 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 dioxetane;sulfuric acid?
The IUPAC name of dioxetane;sulfuric acid (CID 87399440) is dioxetane;sulfuric acid.
What is the SMILES notation for dioxetane;sulfuric acid?
The canonical SMILES for dioxetane;sulfuric acid is C1COO1.O=S(=O)(O)O.
What is the InChIKey of dioxetane;sulfuric acid?
The InChIKey is PZPMGGMRWAFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.H2O4S/c1-2-4-3-1;1-5(2,3)4/h1-2H2;(H2,1,2,3,4).
What are the key properties of dioxetane;sulfuric acid?
dioxetane;sulfuric acid has a molecular weight of 158.13 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxetane;sulfuric acid is sourced from PubChem (CID 87399440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).