potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate

C10H8I3KO5S — CID 155766238

IUPACpotassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate
SMILESO=Cc1c(I)cc(I)c(OCCCS(=O)(=O)[O-])c1I.[K+]
InChIInChI=1S/C10H9I3O5S.K/c11-7-4-8(12)10(9(13)6(7)5-14)18-2-1-3-19(15,16)17;/h4-5H,1-3H2,(H,15,16,17);/q;+1/p-1
InChIKeyCJMOIJGSFIWULE-UHFFFAOYSA-M
MW660.05 g/mol
LogP-0.37
Rot. Bonds6

About potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate

potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate (PubChem CID 155766238) has the molecular formula C10H8I3KO5S and a molecular weight of 660.05 g/mol. Its IUPAC name is potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate
PubChem CID155766238
Molecular FormulaC10H8I3KO5S
Molecular Weight660.05 g/mol
Exact Mass659.69
IUPAC Namepotassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate
SMILESO=Cc1c(I)cc(I)c(OCCCS(=O)(=O)[O-])c1I.[K+]
InChIInChI=1S/C10H9I3O5S.K/c11-7-4-8(12)10(9(13)6(7)5-14)18-2-1-3-19(15,16)17;/h4-5H,1-3H2,(H,15,16,17);/q;+1/p-1
InChIKeyCJMOIJGSFIWULE-UHFFFAOYSA-M
XLogP-0.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.05
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate?
The IUPAC name of potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate (CID 155766238) is potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate.
What is the SMILES notation for potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate?
The canonical SMILES for potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate is O=Cc1c(I)cc(I)c(OCCCS(=O)(=O)[O-])c1I.[K+].
What is the InChIKey of potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate?
The InChIKey is CJMOIJGSFIWULE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9I3O5S.K/c11-7-4-8(12)10(9(13)6(7)5-14)18-2-1-3-19(15,16)17;/h4-5H,1-3H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate?
potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate has a molecular weight of 660.05 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-formyl-2,4,6-triiodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 155766238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).