4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate

C13H6I3O5S- — CID 171055412

IUPAC4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H7I3O5S/c14-8-5-10(15)12(11(16)6-8)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6H,(H,18,19,20)/p-1
InChIKeyVLRSJDDDSQFEQO-UHFFFAOYSA-M
MW654.97 g/mol
LogP3.62
Rot. Bonds3

About 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate

4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate (PubChem CID 171055412) has the molecular formula C13H6I3O5S- and a molecular weight of 654.97 g/mol. Its IUPAC name is 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate.

Molecular Properties

Compound Name4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
PubChem CID171055412
Molecular FormulaC13H6I3O5S-
Molecular Weight654.97 g/mol
Exact Mass654.71
IUPAC Name4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H7I3O5S/c14-8-5-10(15)12(11(16)6-8)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6H,(H,18,19,20)/p-1
InChIKeyVLRSJDDDSQFEQO-UHFFFAOYSA-M
XLogP3.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.97
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
CID 146201354
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146365900
[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
CID 57016981
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 167388491
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
lithium 4-carboxybenzenesulfonate
CID 175581947
4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 171721962

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate?
The IUPAC name of 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate (CID 171055412) is 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate.
What is the SMILES notation for 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate?
The canonical SMILES for 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate is O=C(Oc1c(I)cc(I)cc1I)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate?
The InChIKey is VLRSJDDDSQFEQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7I3O5S/c14-8-5-10(15)12(11(16)6-8)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6H,(H,18,19,20)/p-1.
What are the key properties of 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate?
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate has a molecular weight of 654.97 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate is sourced from PubChem (CID 171055412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).