2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid

C17H11I3O7S — CID 177131239

IUPAC2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
SMILESC/C(=C/C(=O)Oc1ccc(I)cc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C17H11I3O7S/c1-9(6-15(21)26-11-4-2-10(18)3-5-11)17(22)27-12-7-13(19)16(14(20)8-12)28(23,24)25/h2-8H,1H3,(H,23,24,25)/b9-6-
InChIKeyGMKOTKTUTZZRRB-TWGQIWQCSA-N
MW740.05 g/mol
LogP4.20
Rot. Bonds5

About 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid (PubChem CID 177131239) has the molecular formula C17H11I3O7S and a molecular weight of 740.05 g/mol. Its IUPAC name is 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
PubChem CID177131239
Molecular FormulaC17H11I3O7S
Molecular Weight740.05 g/mol
Exact Mass739.74
IUPAC Name2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
SMILESC/C(=C/C(=O)Oc1ccc(I)cc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C17H11I3O7S/c1-9(6-15(21)26-11-4-2-10(18)3-5-11)17(22)27-12-7-13(19)16(14(20)8-12)28(23,24)25/h2-8H,1H3,(H,23,24,25)/b9-6-
InChIKeyGMKOTKTUTZZRRB-TWGQIWQCSA-N
XLogP4.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.05
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
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-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
CID 177131793
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate
CID 177131460

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid (CID 177131239) is 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid is C/C(=C/C(=O)Oc1ccc(I)cc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid?
The InChIKey is GMKOTKTUTZZRRB-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H11I3O7S/c1-9(6-15(21)26-11-4-2-10(18)3-5-11)17(22)27-12-7-13(19)16(14(20)8-12)28(23,24)25/h2-8H,1H3,(H,23,24,25)/b9-6-.
What are the key properties of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid has a molecular weight of 740.05 g/mol, XLogP of 4.20, 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-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).