2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate

C18H12I3O7S- — CID 177131623

IUPAC2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
SMILESC/C(C(=O)Oc1ccc(I)cc1)=C(\C)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C18H13I3O7S/c1-9(17(22)27-12-5-3-11(19)4-6-12)10(2)18(23)28-13-7-14(20)16(15(21)8-13)29(24,25)26/h3-8H,1-2H3,(H,24,25,26)/p-1/b10-9-
InChIKeyXXPHEQILDYNBCQ-KTKRTIGZSA-M
MW753.07 g/mol
LogP4.25
Rot. Bonds5

About 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate

2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate (PubChem CID 177131623) has the molecular formula C18H12I3O7S- and a molecular weight of 753.07 g/mol. Its IUPAC name is 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
PubChem CID177131623
Molecular FormulaC18H12I3O7S-
Molecular Weight753.07 g/mol
Exact Mass752.74
IUPAC Name2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
SMILESC/C(C(=O)Oc1ccc(I)cc1)=C(\C)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C18H13I3O7S/c1-9(17(22)27-12-5-3-11(19)4-6-12)10(2)18(23)28-13-7-14(20)16(15(21)8-13)29(24,25)26/h3-8H,1-2H3,(H,24,25,26)/p-1/b10-9-
InChIKeyXXPHEQILDYNBCQ-KTKRTIGZSA-M
XLogP4.25
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.07
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate with MolForge

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Related Compounds

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)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
CID 177131239
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
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
2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
CID 177131327
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131176
2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
CID 177131560
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate (CID 177131623) is 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate is C/C(C(=O)Oc1ccc(I)cc1)=C(\C)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)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate?
The InChIKey is XXPHEQILDYNBCQ-KTKRTIGZSA-M. The full InChI is InChI=1S/C18H13I3O7S/c1-9(17(22)27-12-5-3-11(19)4-6-12)10(2)18(23)28-13-7-14(20)16(15(21)8-13)29(24,25)26/h3-8H,1-2H3,(H,24,25,26)/p-1/b10-9-.
What are the key properties of 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate?
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate has a molecular weight of 753.07 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate is sourced from PubChem (CID 177131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).