2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one

C13H6O9S3 — CID 176647865

IUPAC2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one
SMILESO=C1C2=C(Sc3ccccc3C2)C2=C(OS(=O)(=O)O2)C12OS(=O)(=O)O2
InChIInChI=1S/C13H6O9S3/c14-11-7-5-6-3-1-2-4-8(6)23-10(7)9-12(20-24(15,16)19-9)13(11)21-25(17,18)22-13/h1-4H,5H2
InChIKeyCHDOHVUXNZIFNR-UHFFFAOYSA-N
MW402.38 g/mol
LogP0.66
Rot. Bonds

About 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one

2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one (PubChem CID 176647865) has the molecular formula C13H6O9S3 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one.

Molecular Properties

Compound Name2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one
PubChem CID176647865
Molecular FormulaC13H6O9S3
Molecular Weight402.38 g/mol
Exact Mass401.92
IUPAC Name2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one
SMILESO=C1C2=C(Sc3ccccc3C2)C2=C(OS(=O)(=O)O2)C12OS(=O)(=O)O2
InChIInChI=1S/C13H6O9S3/c14-11-7-5-6-3-1-2-4-8(6)23-10(7)9-12(20-24(15,16)19-9)13(11)21-25(17,18)22-13/h1-4H,5H2
InChIKeyCHDOHVUXNZIFNR-UHFFFAOYSA-N
XLogP0.66
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one 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 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one?
The IUPAC name of 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one (CID 176647865) is 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one.
What is the SMILES notation for 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one?
The canonical SMILES for 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one is O=C1C2=C(Sc3ccccc3C2)C2=C(OS(=O)(=O)O2)C12OS(=O)(=O)O2.
What is the InChIKey of 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one?
The InChIKey is CHDOHVUXNZIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O9S3/c14-11-7-5-6-3-1-2-4-8(6)23-10(7)9-12(20-24(15,16)19-9)13(11)21-25(17,18)22-13/h1-4H,5H2.
What are the key properties of 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one?
2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one has a molecular weight of 402.38 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one is sourced from PubChem (CID 176647865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).