1-iodophenoxathiine 10,10-dioxide

C12H7IO3S — CID 10594538

IUPAC1-iodophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(I)c21
InChIInChI=1S/C12H7IO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyGAYKVOKJQMEOFW-UHFFFAOYSA-N
MW358.16 g/mol
LogP3.23
Rot. Bonds

About 1-iodophenoxathiine 10,10-dioxide

1-iodophenoxathiine 10,10-dioxide (PubChem CID 10594538) has the molecular formula C12H7IO3S and a molecular weight of 358.16 g/mol. Its IUPAC name is 1-iodophenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-iodophenoxathiine 10,10-dioxide
PubChem CID10594538
Molecular FormulaC12H7IO3S
Molecular Weight358.16 g/mol
Exact Mass357.92
IUPAC Name1-iodophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(I)c21
InChIInChI=1S/C12H7IO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyGAYKVOKJQMEOFW-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-iodophenoxathiine 10,10-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodophenoxathiine 10,10-dioxide?
The IUPAC name of 1-iodophenoxathiine 10,10-dioxide (CID 10594538) is 1-iodophenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-iodophenoxathiine 10,10-dioxide?
The canonical SMILES for 1-iodophenoxathiine 10,10-dioxide is O=S1(=O)c2ccccc2Oc2cccc(I)c21.
What is the InChIKey of 1-iodophenoxathiine 10,10-dioxide?
The InChIKey is GAYKVOKJQMEOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H.
What are the key properties of 1-iodophenoxathiine 10,10-dioxide?
1-iodophenoxathiine 10,10-dioxide has a molecular weight of 358.16 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodophenoxathiine 10,10-dioxide is sourced from PubChem (CID 10594538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).