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

C2H6O6S — CID 174833431

IUPAC1,2,4,3-trioxathiane 3,3-dioxide;hydrate
SMILESO.O=S1(=O)OCCOO1
InChIInChI=1S/C2H4O5S.H2O/c3-8(4)6-2-1-5-7-8;/h1-2H2;1H2
InChIKeyQUBSCKCIHDHGGW-UHFFFAOYSA-N
MW158.13 g/mol
LogP-1.62
Rot. Bonds

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

1,2,4,3-trioxathiane 3,3-dioxide;hydrate (PubChem CID 174833431) has the molecular formula C2H6O6S and a molecular weight of 158.13 g/mol. Its IUPAC name is 1,2,4,3-trioxathiane 3,3-dioxide;hydrate.

Molecular Properties

Compound Name1,2,4,3-trioxathiane 3,3-dioxide;hydrate
PubChem CID174833431
Molecular FormulaC2H6O6S
Molecular Weight158.13 g/mol
Exact Mass157.99
IUPAC Name1,2,4,3-trioxathiane 3,3-dioxide;hydrate
SMILESO.O=S1(=O)OCCOO1
InChIInChI=1S/C2H4O5S.H2O/c3-8(4)6-2-1-5-7-8;/h1-2H2;1H2
InChIKeyQUBSCKCIHDHGGW-UHFFFAOYSA-N
XLogP-1.62
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The IUPAC name of 1,2,4,3-trioxathiane 3,3-dioxide;hydrate (CID 174833431) is 1,2,4,3-trioxathiane 3,3-dioxide;hydrate.
What is the SMILES notation for 1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The canonical SMILES for 1,2,4,3-trioxathiane 3,3-dioxide;hydrate is O.O=S1(=O)OCCOO1.
What is the InChIKey of 1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The InChIKey is QUBSCKCIHDHGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S.H2O/c3-8(4)6-2-1-5-7-8;/h1-2H2;1H2.
What are the key properties of 1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
1,2,4,3-trioxathiane 3,3-dioxide;hydrate has a molecular weight of 158.13 g/mol, XLogP of -1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,3-trioxathiane 3,3-dioxide;hydrate is sourced from PubChem (CID 174833431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).