2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate

C9H8I3O5S- — CID 177131653

IUPAC2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C9H9I3O5S/c1-16-2-3-17-8-5(10)4-6(11)9(7(8)12)18(13,14)15/h4H,2-3H2,1H3,(H,13,14,15)/p-1
InChIKeyFMPJXUGWQVXNQA-UHFFFAOYSA-M
MW608.94 g/mol
LogP2.43
Rot. Bonds5

About 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate

2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate (PubChem CID 177131653) has the molecular formula C9H8I3O5S- and a molecular weight of 608.94 g/mol. Its IUPAC name is 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
PubChem CID177131653
Molecular FormulaC9H8I3O5S-
Molecular Weight608.94 g/mol
Exact Mass608.72
IUPAC Name2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C9H9I3O5S/c1-16-2-3-17-8-5(10)4-6(11)9(7(8)12)18(13,14)15/h4H,2-3H2,1H3,(H,13,14,15)/p-1
InChIKeyFMPJXUGWQVXNQA-UHFFFAOYSA-M
XLogP2.43
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.94
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate 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 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate?
The IUPAC name of 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate (CID 177131653) is 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate.
What is the SMILES notation for 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate?
The canonical SMILES for 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate is COCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I.
What is the InChIKey of 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate?
The InChIKey is FMPJXUGWQVXNQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9I3O5S/c1-16-2-3-17-8-5(10)4-6(11)9(7(8)12)18(13,14)15/h4H,2-3H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate?
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate has a molecular weight of 608.94 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate is sourced from PubChem (CID 177131653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).