7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one

C13H5I3O5S — CID 172505323

IUPAC7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
SMILESO=C1Oc2c(I)c(I)cc(I)c2OS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H5I3O5S/c14-7-5-8(15)11-12(10(7)16)20-13(17)6-3-1-2-4-9(6)22(18,19)21-11/h1-5H
InChIKeySAJIBGANMMWJNH-UHFFFAOYSA-N
MW653.96 g/mol
LogP3.80
Rot. Bonds

About 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one

7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one (PubChem CID 172505323) has the molecular formula C13H5I3O5S and a molecular weight of 653.96 g/mol. Its IUPAC name is 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one.

Molecular Properties

Compound Name7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
PubChem CID172505323
Molecular FormulaC13H5I3O5S
Molecular Weight653.96 g/mol
Exact Mass653.70
IUPAC Name7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
SMILESO=C1Oc2c(I)c(I)cc(I)c2OS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H5I3O5S/c14-7-5-8(15)11-12(10(7)16)20-13(17)6-3-1-2-4-9(6)22(18,19)21-11/h1-5H
InChIKeySAJIBGANMMWJNH-UHFFFAOYSA-N
XLogP3.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.96
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
CID 172504814
2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
CID 135059698
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione
CID 172505333
1,4-diiododibenzo-p-dioxin
CID 172505013
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 54476878
5,5-dioxo-[1]benzothiolo[3,2-b]pyran-2-one
CID 14173512
6-bromo-2-(2-iodophenyl)chromen-4-one
CID 86249786

Frequently Asked Questions

What is the IUPAC name of 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one?
The IUPAC name of 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one (CID 172505323) is 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one.
What is the SMILES notation for 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one?
The canonical SMILES for 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one is O=C1Oc2c(I)c(I)cc(I)c2OS(=O)(=O)c2ccccc21.
What is the InChIKey of 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one?
The InChIKey is SAJIBGANMMWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5I3O5S/c14-7-5-8(15)11-12(10(7)16)20-13(17)6-3-1-2-4-9(6)22(18,19)21-11/h1-5H.
What are the key properties of 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one?
7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one has a molecular weight of 653.96 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one is sourced from PubChem (CID 172505323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).