2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one

C3H2O9S2 — CID 137411723

IUPAC2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one
SMILESO=C1OS(=O)(=O)OC12COS(=O)(=O)O2
InChIInChI=1S/C3H2O9S2/c4-2-3(12-14(7,8)10-2)1-9-13(5,6)11-3/h1H2
InChIKeyJKKLQZGOLWQTFI-UHFFFAOYSA-N
MW246.17 g/mol
LogP-2.21
Rot. Bonds

About 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one

2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one (PubChem CID 137411723) has the molecular formula C3H2O9S2 and a molecular weight of 246.17 g/mol. Its IUPAC name is 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one
PubChem CID137411723
Molecular FormulaC3H2O9S2
Molecular Weight246.17 g/mol
Exact Mass245.91
IUPAC Name2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one
SMILESO=C1OS(=O)(=O)OC12COS(=O)(=O)O2
InChIInChI=1S/C3H2O9S2/c4-2-3(12-14(7,8)10-2)1-9-13(5,6)11-3/h1H2
InChIKeyJKKLQZGOLWQTFI-UHFFFAOYSA-N
XLogP-2.21
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2,2-dioxo-1,3,7,9-tetraoxa-2λ6-thiaspiro[4.5]decan-8-one
CID 170116251
2,2-dioxooxathiiran-3-one
CID 54156769
4,4,5,6-tetramethyl-1,3,2-dioxathiine 2,2-dioxide
CID 146259171
5,5-bis(methoxymethyl)-1,3,2-dioxathiane 2,2-dioxide
CID 153021979
2-fluoro-1,3,2-dioxaphospholane;2,4,8,10-tetraoxa-3λ6,9λ6-dithiaspiro[5.5]undecane 3,3,9,9-tetraoxide
CID 167605600
5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one
CID 170914086
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
CID 140521011
2,2,2',2'-tetraoxospiro[1,3,2-dioxathietane-4,4'-6H-thiochromeno[2,3-e][1,3,2]benzodioxathiole]-5'-one
CID 176647865
4-N,4-N,4-N',4-N'-tetramethyl-2,2-dioxo-1,3,2-dioxathietane-4,4-diamine
CID 175706695
spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
CID 176765853
3,3-difluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-one
CID 58781637

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one?
The IUPAC name of 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one (CID 137411723) is 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one?
The canonical SMILES for 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one is O=C1OS(=O)(=O)OC12COS(=O)(=O)O2.
What is the InChIKey of 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one?
The InChIKey is JKKLQZGOLWQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O9S2/c4-2-3(12-14(7,8)10-2)1-9-13(5,6)11-3/h1H2.
What are the key properties of 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one?
2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one has a molecular weight of 246.17 g/mol, XLogP of -2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one is sourced from PubChem (CID 137411723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).