5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione

C44H28O8S — CID 156680955

About 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione

5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione (PubChem CID 156680955) has the molecular formula C44H28O8S and a molecular weight of 716.77 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
• PubChem CID: 156680955
• Molecular Formula: C44H28O8S
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.15
• IUPAC Name: 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2cc(-c3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(-c8ccc(O)cc8)cc7)cc6)cc5)cc4)cc3)ccc21
• InChI: InChI=1S/C44H28O8S/c45-34-12-5-29(6-13-34)31-9-16-36(17-10-31)51-38-20-24-40(25-21-38)53(48,49)39-22-18-37(19-23-39)50-35-14-7-30(8-15-35)28-1-3-32(4-2-28)33-11-26-41-42(27-33)44(47)52-43(41)46/h1-27,45H
• InChIKey: JEFNLNUZCHXCMC-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione (CID 156680955) is 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(-c8ccc(O)cc8)cc7)cc6)cc5)cc4)cc3)ccc21.

What is the InChIKey of 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione?

The InChIKey is JEFNLNUZCHXCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O8S/c45-34-12-5-29(6-13-34)31-9-16-36(17-10-31)51-38-20-24-40(25-21-38)53(48,49)39-22-18-37(19-23-39)50-35-14-7-30(8-15-35)28-1-3-32(4-2-28)33-11-26-41-42(27-33)44(47)52-43(41)46/h1-27,45H.

What are the key properties of 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione?

5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione has a molecular weight of 716.77 g/mol, XLogP of 10.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 156680955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).