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'}

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Related Compounds

3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
CID 177131643
2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
CID 176596752
2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
CID 177131574
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
CID 177131757
potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate
CID 155766238
3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid
CID 156523157
4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
CID 170531401
4-bromo-2,6-diiodobenzenesulfonate
CID 177131361
1,4-diiodo-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 67250875
1-(dimethoxymethyl)-3,5-diiodo-2-[2-(2-methoxyethoxy)ethoxy]benzene
CID 169045547

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).