2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

C20H10I4O7S — CID 177131521

IUPAC2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(I)cc1)c1cccc(I)c1C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C20H10I4O7S/c21-10-4-6-11(7-5-10)30-19(25)13-2-1-3-14(22)17(13)20(26)31-12-8-15(23)18(16(24)9-12)32(27,28)29/h1-9H,(H,27,28,29)
InChIKeyKPPHGQUKTVKTOA-UHFFFAOYSA-N
MW901.98 g/mol
LogP5.79
Rot. Bonds5

About 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (PubChem CID 177131521) has the molecular formula C20H10I4O7S and a molecular weight of 901.98 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
PubChem CID177131521
Molecular FormulaC20H10I4O7S
Molecular Weight901.98 g/mol
Exact Mass901.63
IUPAC Name2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(I)cc1)c1cccc(I)c1C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C20H10I4O7S/c21-10-4-6-11(7-5-10)30-19(25)13-2-1-3-14(22)17(13)20(26)31-12-8-15(23)18(16(24)9-12)32(27,28)29/h1-9H,(H,27,28,29)
InChIKeyKPPHGQUKTVKTOA-UHFFFAOYSA-N
XLogP5.79
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.98
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
CID 177131239
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545
2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
CID 177131914
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131748

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (CID 177131521) is 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is O=C(Oc1ccc(I)cc1)c1cccc(I)c1C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?
The InChIKey is KPPHGQUKTVKTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10I4O7S/c21-10-4-6-11(7-5-10)30-19(25)13-2-1-3-14(22)17(13)20(26)31-12-8-15(23)18(16(24)9-12)32(27,28)29/h1-9H,(H,27,28,29).
What are the key properties of 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid has a molecular weight of 901.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).