2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid

C24H11I5O7S — CID 177131197

IUPAC2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cc2ccccc2cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C24H11I5O7S/c25-13-7-17(26)21(18(27)8-13)36-24(31)16-6-12-4-2-1-3-11(12)5-15(16)23(30)35-14-9-19(28)22(20(29)10-14)37(32,33)34/h1-10H,(H,32,33,34)
InChIKeyQOLMNOIIBMPLHT-UHFFFAOYSA-N
MW1077.93 g/mol
LogP7.55
Rot. Bonds5

About 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid

2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid (PubChem CID 177131197) has the molecular formula C24H11I5O7S and a molecular weight of 1077.93 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
PubChem CID177131197
Molecular FormulaC24H11I5O7S
Molecular Weight1077.93 g/mol
Exact Mass1077.54
IUPAC Name2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cc2ccccc2cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C24H11I5O7S/c25-13-7-17(26)21(18(27)8-13)36-24(31)16-6-12-4-2-1-3-11(12)5-15(16)23(30)35-14-9-19(28)22(20(29)10-14)37(32,33)34/h1-10H,(H,32,33,34)
InChIKeyQOLMNOIIBMPLHT-UHFFFAOYSA-N
XLogP7.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.93
LogP ≤ 57.55
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-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
CID 176596858
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
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
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237637
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
CID 177131793

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid (CID 177131197) is 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cc2ccccc2cc1C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid?
The InChIKey is QOLMNOIIBMPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11I5O7S/c25-13-7-17(26)21(18(27)8-13)36-24(31)16-6-12-4-2-1-3-11(12)5-15(16)23(30)35-14-9-19(28)22(20(29)10-14)37(32,33)34/h1-10H,(H,32,33,34).
What are the key properties of 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid has a molecular weight of 1077.93 g/mol, XLogP of 7.55, 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-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).