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

C22H15I4O7S- — CID 177131544

IUPAC2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
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)/p-1
InChIKeyGQJZXFTYZCXJKU-UHFFFAOYSA-M
MW931.04 g/mol
LogP5.69
Rot. Bonds9

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

2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate (PubChem CID 177131544) has the molecular formula C22H15I4O7S- and a molecular weight of 931.04 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
PubChem CID177131544
Molecular FormulaC22H15I4O7S-
Molecular Weight931.04 g/mol
Exact Mass930.67
IUPAC Name2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
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)/p-1
InChIKeyGQJZXFTYZCXJKU-UHFFFAOYSA-M
XLogP5.69
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.04
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]oxybenzenesulfonic acid
CID 177131545
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
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-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250
2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
CID 177131560
(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate
CID 102196618
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
CID 177131327
4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
CID 177131369
1-(4-iodophenoxy)propan-2-ol
CID 65277775

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate (CID 177131544) is 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate 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]oxybenzenesulfonate?
The InChIKey is GQJZXFTYZCXJKU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate?
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate has a molecular weight of 931.04 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate is sourced from PubChem (CID 177131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).