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

C44H28O8S — CID 156680956

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

4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione (PubChem CID 156680956) has the molecular formula C44H28O8S and a molecular weight of 716.77 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
• PubChem CID: 156680956
• Molecular Formula: C44H28O8S
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.15
• IUPAC Name: 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2c1cccc2-c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C44H28O8S/c45-33-14-8-29(9-15-33)31-12-18-35(19-13-31)51-37-22-26-39(27-23-37)53(48,49)38-24-20-36(21-25-38)50-34-16-10-30(11-17-34)28-4-6-32(7-5-28)40-2-1-3-41-42(40)44(47)52-43(41)46/h1-27,45H
• InChIKey: YPVWPBADAKYJFE-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 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione?

The IUPAC name of 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione (CID 156680956) is 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione.

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

The canonical SMILES for 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2-c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1.

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

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

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

4-[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 4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 156680956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).