2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid

C15H9I3O5S — CID 177131793

IUPAC2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(/C=C/c1ccccc1I)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C15H9I3O5S/c16-11-4-2-1-3-9(11)5-6-14(19)23-10-7-12(17)15(13(18)8-10)24(20,21)22/h1-8H,(H,20,21,22)/b6-5+
InChIKeyAACGXHANEUWPKI-AATRIKPKSA-N
MW682.01 g/mol
LogP4.37
Rot. Bonds4

About 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid (PubChem CID 177131793) has the molecular formula C15H9I3O5S and a molecular weight of 682.01 g/mol. Its IUPAC name is 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
PubChem CID177131793
Molecular FormulaC15H9I3O5S
Molecular Weight682.01 g/mol
Exact Mass681.73
IUPAC Name2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(/C=C/c1ccccc1I)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C15H9I3O5S/c16-11-4-2-1-3-9(11)5-6-14(19)23-10-7-12(17)15(13(18)8-10)24(20,21)22/h1-8H,(H,20,21,22)/b6-5+
InChIKeyAACGXHANEUWPKI-AATRIKPKSA-N
XLogP4.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
CID 177131327
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
CID 177131239
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
1-iodo-2-[(E)-2-(2-iodophenyl)ethenyl]benzene
CID 10812610
(E)-3-(2-iodophenyl)prop-2-enoyl azide
CID 10542133

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid (CID 177131793) is 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid is O=C(/C=C/c1ccccc1I)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid?
The InChIKey is AACGXHANEUWPKI-AATRIKPKSA-N. The full InChI is InChI=1S/C15H9I3O5S/c16-11-4-2-1-3-9(11)5-6-14(19)23-10-7-12(17)15(13(18)8-10)24(20,21)22/h1-8H,(H,20,21,22)/b6-5+.
What are the key properties of 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid has a molecular weight of 682.01 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).