1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one

C13H6I2O5S — CID 172504814

IUPAC1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
SMILESO=C1Oc2ccccc2S(=O)(=O)Oc2c(I)ccc(I)c21
InChIInChI=1S/C13H6I2O5S/c14-7-5-6-8(15)12-11(7)13(16)19-9-3-1-2-4-10(9)21(17,18)20-12/h1-6H
InChIKeyYDQKLNRSJDLQRS-UHFFFAOYSA-N
MW528.06 g/mol
LogP3.20
Rot. Bonds

About 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one

1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one (PubChem CID 172504814) has the molecular formula C13H6I2O5S and a molecular weight of 528.06 g/mol. Its IUPAC name is 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one.

Molecular Properties

Compound Name1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
PubChem CID172504814
Molecular FormulaC13H6I2O5S
Molecular Weight528.06 g/mol
Exact Mass527.80
IUPAC Name1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
SMILESO=C1Oc2ccccc2S(=O)(=O)Oc2c(I)ccc(I)c21
InChIInChI=1S/C13H6I2O5S/c14-7-5-6-8(15)12-11(7)13(16)19-9-3-1-2-4-10(9)21(17,18)20-12/h1-6H
InChIKeyYDQKLNRSJDLQRS-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
CID 172505323
1,4-diiododibenzo-p-dioxin
CID 172505013
10-hydroxy-8-iodo-12,12-dioxobenzo[c][2,5]benzoxathiocine-6,11-dione
CID 172505333
[1,4]benzoxathiino[3,2-b]phenoxathiine 12,12,14,14-tetraoxide
CID 146334062
1-methylphenoxathiine 10,10-dioxide
CID 10490634
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
1-propan-2-ylphenoxathiine 10,10-dioxide
CID 10731045
spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
CID 176765853
4-iodo-9H-xanthene
CID 11045034
5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
CID 10788664
2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
CID 135059698
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

Frequently Asked Questions

What is the IUPAC name of 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one?
The IUPAC name of 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one (CID 172504814) is 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one.
What is the SMILES notation for 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one?
The canonical SMILES for 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one is O=C1Oc2ccccc2S(=O)(=O)Oc2c(I)ccc(I)c21.
What is the InChIKey of 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one?
The InChIKey is YDQKLNRSJDLQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6I2O5S/c14-7-5-6-8(15)12-11(7)13(16)19-9-3-1-2-4-10(9)21(17,18)20-12/h1-6H.
What are the key properties of 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one?
1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one has a molecular weight of 528.06 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one is sourced from PubChem (CID 172504814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).