2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid

C20H15I5O7S — CID 177131377

IUPAC2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1
InChIInChI=1S/C20H15I5O7S/c21-11-5-13(22)17(14(23)6-11)32-20(27)10-3-1-9(2-4-10)19(26)31-12-7-15(24)18(16(25)8-12)33(28,29)30/h5-10H,1-4H2,(H,28,29,30)
InChIKeyLIXZDDPQWWZXRO-UHFFFAOYSA-N
MW1033.92 g/mol
LogP6.27
Rot. Bonds5

About 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid

2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid (PubChem CID 177131377) has the molecular formula C20H15I5O7S and a molecular weight of 1033.92 g/mol. Its IUPAC name is 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
PubChem CID177131377
Molecular FormulaC20H15I5O7S
Molecular Weight1033.92 g/mol
Exact Mass1033.58
IUPAC Name2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1
InChIInChI=1S/C20H15I5O7S/c21-11-5-13(22)17(14(23)6-11)32-20(27)10-3-1-9(2-4-10)19(26)31-12-7-15(24)18(16(25)8-12)33(28,29)30/h5-10H,1-4H2,(H,28,29,30)
InChIKeyLIXZDDPQWWZXRO-UHFFFAOYSA-N
XLogP6.27
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.92
LogP ≤ 56.27
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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Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid (CID 177131377) is 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1.
What is the InChIKey of 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid?
The InChIKey is LIXZDDPQWWZXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15I5O7S/c21-11-5-13(22)17(14(23)6-11)32-20(27)10-3-1-9(2-4-10)19(26)31-12-7-15(24)18(16(25)8-12)33(28,29)30/h5-10H,1-4H2,(H,28,29,30).
What are the key properties of 2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid?
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid has a molecular weight of 1033.92 g/mol, XLogP of 6.27, 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-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).