4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate

C21H8Cl6I3O7S- — CID 177131460

About 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate

4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate (PubChem CID 177131460) has the molecular formula C21H8Cl6I3O7S- and a molecular weight of 997.78 g/mol. Its IUPAC name is 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate
• PubChem CID: 177131460
• Molecular Formula: C21H8Cl6I3O7S-
• Molecular Weight: 997.78 g/mol
• Exact Mass: 994.53
• IUPAC Name: 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate
• SMILES: O=C(Oc1ccc(I)cc1)C1C(C(=O)Oc2cc(I)c(S(=O)(=O)[O-])c(I)c2)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
• InChI: InChI=1S/C21H9Cl6I3O7S/c22-15-16(23)20(25)13(18(32)37-9-5-10(29)14(11(30)6-9)38(33,34)35)12(19(15,24)21(20,26)27)17(31)36-8-3-1-7(28)2-4-8/h1-6,12-13H,(H,33,34,35)/p-1
• InChIKey: AKFJCKAIPWJUEJ-UHFFFAOYSA-M
• XLogP: 6.99
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate?

The IUPAC name of 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) is 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate.

What is the SMILES notation for 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate?

The canonical SMILES for 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate is O=C(Oc1ccc(I)cc1)C1C(C(=O)Oc2cc(I)c(S(=O)(=O)[O-])c(I)c2)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.

What is the InChIKey of 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate?

The InChIKey is AKFJCKAIPWJUEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H9Cl6I3O7S/c22-15-16(23)20(25)13(18(32)37-9-5-10(29)14(11(30)6-9)38(33,34)35)12(19(15,24)21(20,26)27)17(31)36-8-3-1-7(28)2-4-8/h1-6,12-13H,(H,33,34,35)/p-1.

What are the key properties of 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate?

4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate has a molecular weight of 997.78 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).