benzene;1,2,4,3-trioxathiane 3,3-dioxide

C8H10O5S — CID 174844968

IUPACbenzene;1,2,4,3-trioxathiane 3,3-dioxide
SMILESO=S1(=O)OCCOO1.c1ccccc1
InChIInChI=1S/C6H6.C2H4O5S/c1-2-4-6-5-3-1;3-8(4)6-2-1-5-7-8/h1-6H;1-2H2
InChIKeySOTJIBKECLAFOH-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.90
Rot. Bonds

About benzene;1,2,4,3-trioxathiane 3,3-dioxide

benzene;1,2,4,3-trioxathiane 3,3-dioxide (PubChem CID 174844968) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is benzene;1,2,4,3-trioxathiane 3,3-dioxide.

Molecular Properties

Compound Namebenzene;1,2,4,3-trioxathiane 3,3-dioxide
PubChem CID174844968
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Namebenzene;1,2,4,3-trioxathiane 3,3-dioxide
SMILESO=S1(=O)OCCOO1.c1ccccc1
InChIInChI=1S/C6H6.C2H4O5S/c1-2-4-6-5-3-1;3-8(4)6-2-1-5-7-8/h1-6H;1-2H2
InChIKeySOTJIBKECLAFOH-UHFFFAOYSA-N
XLogP0.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzene;1,2,4,3-trioxathiane 3,3-dioxide 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 benzene;1,2,4,3-trioxathiane 3,3-dioxide?
The IUPAC name of benzene;1,2,4,3-trioxathiane 3,3-dioxide (CID 174844968) is benzene;1,2,4,3-trioxathiane 3,3-dioxide.
What is the SMILES notation for benzene;1,2,4,3-trioxathiane 3,3-dioxide?
The canonical SMILES for benzene;1,2,4,3-trioxathiane 3,3-dioxide is O=S1(=O)OCCOO1.c1ccccc1.
What is the InChIKey of benzene;1,2,4,3-trioxathiane 3,3-dioxide?
The InChIKey is SOTJIBKECLAFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H4O5S/c1-2-4-6-5-3-1;3-8(4)6-2-1-5-7-8/h1-6H;1-2H2.
What are the key properties of benzene;1,2,4,3-trioxathiane 3,3-dioxide?
benzene;1,2,4,3-trioxathiane 3,3-dioxide has a molecular weight of 218.23 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2,4,3-trioxathiane 3,3-dioxide is sourced from PubChem (CID 174844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).