2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate

C10H8I3O6S- — CID 153471819

IUPAC2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
SMILESO=C(COc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-]
InChIInChI=1S/C10H9I3O6S/c11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h3-4H,1-2,5H2,(H,15,16,17)/p-1
InChIKeyYPHSKZCDYUBTIY-UHFFFAOYSA-M
MW636.95 g/mol
LogP1.97
Rot. Bonds6

About 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate

2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate (PubChem CID 153471819) has the molecular formula C10H8I3O6S- and a molecular weight of 636.95 g/mol. Its IUPAC name is 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
PubChem CID153471819
Molecular FormulaC10H8I3O6S-
Molecular Weight636.95 g/mol
Exact Mass636.72
IUPAC Name2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
SMILESO=C(COc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-]
InChIInChI=1S/C10H9I3O6S/c11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h3-4H,1-2,5H2,(H,15,16,17)/p-1
InChIKeyYPHSKZCDYUBTIY-UHFFFAOYSA-M
XLogP1.97
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.95
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate?
The IUPAC name of 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate (CID 153471819) is 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate.
What is the SMILES notation for 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate?
The canonical SMILES for 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate is O=C(COc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate?
The InChIKey is YPHSKZCDYUBTIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9I3O6S/c11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h3-4H,1-2,5H2,(H,15,16,17)/p-1.
What are the key properties of 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate?
2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate has a molecular weight of 636.95 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate is sourced from PubChem (CID 153471819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).