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

C7H3NO7S2 — CID 140521011

IUPAC3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1OS(=O)(=O)O3
InChIInChI=1S/C7H3NO7S2/c9-7-6-4-2-1-3-5(6)16(10,11)8(7)15-17(12,13)14-4/h1-3H
InChIKeyIREMXQKGRDMZJJ-UHFFFAOYSA-N
MW277.23 g/mol
LogP-0.60
Rot. Bonds

About 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

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 (PubChem CID 140521011) has the molecular formula C7H3NO7S2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
PubChem CID140521011
Molecular FormulaC7H3NO7S2
Molecular Weight277.23 g/mol
Exact Mass276.94
IUPAC Name3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1OS(=O)(=O)O3
InChIInChI=1S/C7H3NO7S2/c9-7-6-4-2-1-3-5(6)16(10,11)8(7)15-17(12,13)14-4/h1-3H
InChIKeyIREMXQKGRDMZJJ-UHFFFAOYSA-N
XLogP-0.60
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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CID 129704779
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CID 129831255
12,12-Dioxo-2,4-dioxa-12lambda6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
CID 154247269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c3cccc2S(=O)(=O)N1OS(=O)(=O)O3.
What is the InChIKey of 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?
The InChIKey is IREMXQKGRDMZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NO7S2/c9-7-6-4-2-1-3-5(6)16(10,11)8(7)15-17(12,13)14-4/h1-3H.
What are the key properties of 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?
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 has a molecular weight of 277.23 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).