4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione

C6H8O7S2 — CID 175774466

IUPAC4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
SMILESO=C1CS(=O)(=O)CCS(=O)(=O)CC(=O)O1
InChIInChI=1S/C6H8O7S2/c7-5-3-14(9,10)1-2-15(11,12)4-6(8)13-5/h1-4H2
InChIKeyYUBHWENLAKCKLW-UHFFFAOYSA-N
MW256.26 g/mol
LogP-2.10
Rot. Bonds

About 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione

4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione (PubChem CID 175774466) has the molecular formula C6H8O7S2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione.

Molecular Properties

Compound Name4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
PubChem CID175774466
Molecular FormulaC6H8O7S2
Molecular Weight256.26 g/mol
Exact Mass255.97
IUPAC Name4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
SMILESO=C1CS(=O)(=O)CCS(=O)(=O)CC(=O)O1
InChIInChI=1S/C6H8O7S2/c7-5-3-14(9,10)1-2-15(11,12)4-6(8)13-5/h1-4H2
InChIKeyYUBHWENLAKCKLW-UHFFFAOYSA-N
XLogP-2.10
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

oxolane-2,5-dione;zinc
CID 159620051
(2,6-13C2)oxane-2,6-dione
CID 45039353
ethene;oxolane-2,5-dione
CID 88750918
oxacyclododecane-2,12-dione
CID 14785770
oxane-2,6-dione;hydrofluoride
CID 158320792
11-oxaspiro[5.9]pentadecane-8,10,12,14-tetrone
CID 141130807
4-(difluoromethyl)oxane-2,6-dione
CID 54546027
(3S)-3-aminooxolane-2,5-dione;zinc
CID 174884876
4-(aminomethyl)-1,1-dioxothian-3-one
CID 82410430
1,1,3-trioxothiane-4-carbonitrile
CID 82411676
3,9-dioxaspiro[5.5]undecane-2,4-dione
CID 138991363
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763

Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione?
The IUPAC name of 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione (CID 175774466) is 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione.
What is the SMILES notation for 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione?
The canonical SMILES for 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione is O=C1CS(=O)(=O)CCS(=O)(=O)CC(=O)O1.
What is the InChIKey of 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione?
The InChIKey is YUBHWENLAKCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7S2/c7-5-3-14(9,10)1-2-15(11,12)4-6(8)13-5/h1-4H2.
What are the key properties of 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione?
4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione has a molecular weight of 256.26 g/mol, XLogP of -2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione is sourced from PubChem (CID 175774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).