(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

C23H30INO4S — CID 18797971

About (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (PubChem CID 18797971) has the molecular formula C23H30INO4S and a molecular weight of 543.47 g/mol. Its IUPAC name is (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
• PubChem CID: 18797971
• Molecular Formula: C23H30INO4S
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.09
• IUPAC Name: (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C/CC1C2CCC(CC2)C1NS(=O)(=O)/C=C/c1cccc(I)c1
• InChI: InChI=1S/C23H30INO4S/c24-20-7-5-6-17(16-20)14-15-30(28,29)25-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(26)27/h1,3,5-7,14-16,18-19,21,23,25H,2,4,8-13H2,(H,26,27)/b3-1+,15-14+
• InChIKey: ZJBHAGCHEVMIQX-ONEZXHGESA-N
• XLogP: 5.19
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?

The IUPAC name of (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (CID 18797971) is (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.

What is the SMILES notation for (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?

The canonical SMILES for (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C2CCC(CC2)C1NS(=O)(=O)/C=C/c1cccc(I)c1.

What is the InChIKey of (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?

The InChIKey is ZJBHAGCHEVMIQX-ONEZXHGESA-N. The full InChI is InChI=1S/C23H30INO4S/c24-20-7-5-6-17(16-20)14-15-30(28,29)25-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(26)27/h1,3,5-7,14-16,18-19,21,23,25H,2,4,8-13H2,(H,26,27)/b3-1+,15-14+.

What are the key properties of (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?

(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid has a molecular weight of 543.47 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is sourced from PubChem (CID 18797971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).