12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one

C8H5NO5S — CID 154247269

IUPAC12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1OCO3
InChIInChI=1S/C8H5NO5S/c10-8-7-5-2-1-3-6(7)15(11,12)9(8)14-4-13-5/h1-3H,4H2
InChIKeyNMCDNQJLWNTMJH-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.11
Rot. Bonds

About 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one

12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one (PubChem CID 154247269) has the molecular formula C8H5NO5S and a molecular weight of 227.20 g/mol. Its IUPAC name is 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one.

Molecular Properties

Compound Name12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
PubChem CID154247269
Molecular FormulaC8H5NO5S
Molecular Weight227.20 g/mol
Exact Mass226.99
IUPAC Name12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1OCO3
InChIInChI=1S/C8H5NO5S/c10-8-7-5-2-1-3-6(7)15(11,12)9(8)14-4-13-5/h1-3H,4H2
InChIKeyNMCDNQJLWNTMJH-UHFFFAOYSA-N
XLogP0.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one?
The IUPAC name of 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one (CID 154247269) is 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one.
What is the SMILES notation for 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one?
The canonical SMILES for 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one is O=C1c2c3cccc2S(=O)(=O)N1OCO3.
What is the InChIKey of 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one?
The InChIKey is NMCDNQJLWNTMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5S/c10-8-7-5-2-1-3-6(7)15(11,12)9(8)14-4-13-5/h1-3H,4H2.
What are the key properties of 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one?
12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one has a molecular weight of 227.20 g/mol, XLogP of 0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dioxo-2,4-dioxa-12λ6-thia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one is sourced from PubChem (CID 154247269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).