4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid

C40H26F3IO9S2 — CID 176880068

About 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid

4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid (PubChem CID 176880068) has the molecular formula C40H26F3IO9S2 and a molecular weight of 898.67 g/mol. Its IUPAC name is 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid
• PubChem CID: 176880068
• Molecular Formula: C40H26F3IO9S2
• Molecular Weight: 898.67 g/mol
• Exact Mass: 898.00
• IUPAC Name: 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid
• SMILES: O=C(Oc1cc(OC(F)(F)F)c(S(=O)(=O)O)c2ccccc12)C1C2c3ccccc3C(c3ccccc32)C1c1ccccc1OS(=O)(=O)c1ccc(I)cc1
• InChI: InChI=1S/C40H26F3IO9S2/c41-40(42,43)52-33-21-32(24-9-1-6-14-29(24)38(33)54(46,47)48)51-39(45)37-35-27-12-4-2-10-25(27)34(26-11-3-5-13-28(26)35)36(37)30-15-7-8-16-31(30)53-55(49,50)23-19-17-22(44)18-20-23/h1-21,34-37H,(H,46,47,48)
• InChIKey: ACKBJAWOQMZRDI-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.67
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid?

The IUPAC name of 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid (CID 176880068) is 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid?

The canonical SMILES for 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid is O=C(Oc1cc(OC(F)(F)F)c(S(=O)(=O)O)c2ccccc12)C1C2c3ccccc3C(c3ccccc32)C1c1ccccc1OS(=O)(=O)c1ccc(I)cc1.

What is the InChIKey of 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid?

The InChIKey is ACKBJAWOQMZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F3IO9S2/c41-40(42,43)52-33-21-32(24-9-1-6-14-29(24)38(33)54(46,47)48)51-39(45)37-35-27-12-4-2-10-25(27)34(26-11-3-5-13-28(26)35)36(37)30-15-7-8-16-31(30)53-55(49,50)23-19-17-22(44)18-20-23/h1-21,34-37H,(H,46,47,48).

What are the key properties of 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid?

4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid has a molecular weight of 898.67 g/mol, XLogP of 8.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-[2-(4-iodophenyl)sulfonyloxyphenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 176880068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).