2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid

C22H16I4O7S — CID 177131545

IUPAC2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COc1ccc(I)cc1)COc1ccc(I)cc1
InChIInChI=1S/C22H16I4O7S/c23-14-1-5-16(6-2-14)31-11-13(12-32-17-7-3-15(24)4-8-17)22(27)33-18-9-19(25)21(20(26)10-18)34(28,29)30/h1-10,13H,11-12H2,(H,28,29,30)
InChIKeyGQJZXFTYZCXJKU-UHFFFAOYSA-N
MW932.05 g/mol
LogP6.03
Rot. Bonds9

About 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid (PubChem CID 177131545) has the molecular formula C22H16I4O7S and a molecular weight of 932.05 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
PubChem CID177131545
Molecular FormulaC22H16I4O7S
Molecular Weight932.05 g/mol
Exact Mass931.68
IUPAC Name2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COc1ccc(I)cc1)COc1ccc(I)cc1
InChIInChI=1S/C22H16I4O7S/c23-14-1-5-16(6-2-14)31-11-13(12-32-17-7-3-15(24)4-8-17)22(27)33-18-9-19(25)21(20(26)10-18)34(28,29)30/h1-10,13H,11-12H2,(H,28,29,30)
InChIKeyGQJZXFTYZCXJKU-UHFFFAOYSA-N
XLogP6.03
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.05
LogP ≤ 56.03
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-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)propanoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131332
2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
CID 177131914
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-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate
CID 102196618
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
1-(4-iodophenoxy)propan-2-ol
CID 65277775
4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131549

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid (CID 177131545) is 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(COc1ccc(I)cc1)COc1ccc(I)cc1.
What is the InChIKey of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid?
The InChIKey is GQJZXFTYZCXJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16I4O7S/c23-14-1-5-16(6-2-14)31-11-13(12-32-17-7-3-15(24)4-8-17)22(27)33-18-9-19(25)21(20(26)10-18)34(28,29)30/h1-10,13H,11-12H2,(H,28,29,30).
What are the key properties of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid has a molecular weight of 932.05 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).