4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one

C8H10O9S2 — CID 170017775

IUPAC4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one
SMILESO=C1OC(C2COS(=O)(=O)C2)C2(COS(=O)OC2)O1
InChIInChI=1S/C8H10O9S2/c9-7-16-6(5-1-15-19(11,12)2-5)8(17-7)3-13-18(10)14-4-8/h5-6H,1-4H2
InChIKeyQKLATDZXXWMSSP-UHFFFAOYSA-N
MW314.29 g/mol
LogP-1.14
Rot. Bonds1

About 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one

4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one (PubChem CID 170017775) has the molecular formula C8H10O9S2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one
PubChem CID170017775
Molecular FormulaC8H10O9S2
Molecular Weight314.29 g/mol
Exact Mass313.98
IUPAC Name4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one
SMILESO=C1OC(C2COS(=O)(=O)C2)C2(COS(=O)OC2)O1
InChIInChI=1S/C8H10O9S2/c9-7-16-6(5-1-15-19(11,12)2-5)8(17-7)3-13-18(10)14-4-8/h5-6H,1-4H2
InChIKeyQKLATDZXXWMSSP-UHFFFAOYSA-N
XLogP-1.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one?
The IUPAC name of 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one (CID 170017775) is 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one is O=C1OC(C2COS(=O)(=O)C2)C2(COS(=O)OC2)O1.
What is the InChIKey of 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one?
The InChIKey is QKLATDZXXWMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9S2/c9-7-16-6(5-1-15-19(11,12)2-5)8(17-7)3-13-18(10)14-4-8/h5-6H,1-4H2.
What are the key properties of 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one?
4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one has a molecular weight of 314.29 g/mol, XLogP of -1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxooxathiolan-4-yl)-8-oxo-1,3,7,9-tetraoxa-8λ4-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 170017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).