4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol

C45H44O6S — CID 145180657

About 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol

4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol (PubChem CID 145180657) has the molecular formula C45H44O6S and a molecular weight of 712.91 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol
• PubChem CID: 145180657
• Molecular Formula: C45H44O6S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.29
• IUPAC Name: 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol
• SMILES: CCCC(C)(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C45H44O6S/c1-5-31-44(3,47)36-15-7-32(8-16-36)34-11-21-39(22-12-34)50-40-25-29-43(30-26-40)52(48,49)42-27-17-37(18-28-42)45(4,6-2)51-41-23-13-35(14-24-41)33-9-19-38(46)20-10-33/h7-30,46-47H,5-6,31H2,1-4H3
• InChIKey: IRDXPGYJLQLVJI-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol?

The IUPAC name of 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol (CID 145180657) is 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol.

What is the SMILES notation for 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol?

The canonical SMILES for 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol is CCCC(C)(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol?

The InChIKey is IRDXPGYJLQLVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O6S/c1-5-31-44(3,47)36-15-7-32(8-16-36)34-11-21-39(22-12-34)50-40-25-29-43(30-26-40)52(48,49)42-27-17-37(18-28-42)45(4,6-2)51-41-23-13-35(14-24-41)33-9-19-38(46)20-10-33/h7-30,46-47H,5-6,31H2,1-4H3.

What are the key properties of 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol?

4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol has a molecular weight of 712.91 g/mol, XLogP of 11.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol is sourced from PubChem (CID 145180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).