2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid

C13H7I3O5S — CID 177131777

IUPAC2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cccc(I)c1
InChIInChI=1S/C13H7I3O5S/c14-8-3-1-2-7(4-8)13(17)21-9-5-10(15)12(11(16)6-9)22(18,19)20/h1-6H,(H,18,19,20)
InChIKeyGHMAWPNWPDPFDV-UHFFFAOYSA-N
MW655.97 g/mol
LogP3.97
Rot. Bonds3

About 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid

2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid (PubChem CID 177131777) has the molecular formula C13H7I3O5S and a molecular weight of 655.97 g/mol. Its IUPAC name is 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
PubChem CID177131777
Molecular FormulaC13H7I3O5S
Molecular Weight655.97 g/mol
Exact Mass655.71
IUPAC Name2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cccc(I)c1
InChIInChI=1S/C13H7I3O5S/c14-8-3-1-2-7(4-8)13(17)21-9-5-10(15)12(11(16)6-9)22(18,19)20/h1-6H,(H,18,19,20)
InChIKeyGHMAWPNWPDPFDV-UHFFFAOYSA-N
XLogP3.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.97
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
(4-carbamoylphenyl) 3-iodobenzoate
CID 8803284
2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
CID 177131793
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid
CID 177131831
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid (CID 177131777) is 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cccc(I)c1.
What is the InChIKey of 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is GHMAWPNWPDPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7I3O5S/c14-8-3-1-2-7(4-8)13(17)21-9-5-10(15)12(11(16)6-9)22(18,19)20/h1-6H,(H,18,19,20).
What are the key properties of 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid?
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 655.97 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 177131777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).