5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid

C59H49O10PS2 — CID 121257137

About 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid

5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid (PubChem CID 121257137) has the molecular formula C59H49O10PS2 and a molecular weight of 1013.14 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
• PubChem CID: 121257137
• Molecular Formula: C59H49O10PS2
• Molecular Weight: 1013.14 g/mol
• Exact Mass: 1012.25
• IUPAC Name: 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(P(=O)(c8ccccc8)c8ccc(C(C)(C)C)cc8)cc7S(=O)(=O)O)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C59H49O10PS2/c1-59(2,3)45-18-32-53(33-19-45)70(60,52-8-6-5-7-9-52)54-34-39-57(58(40-54)72(63,64)65)69-51-26-16-44(17-27-51)43-14-24-48(25-15-43)68-50-30-37-56(38-31-50)71(61,62)55-35-28-49(29-36-55)67-47-22-12-42(13-23-47)41-10-20-46(66-4)21-11-41/h5-40H,1-4H3,(H,63,64,65)
• InChIKey: GRQQUFKEINJGNW-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.14
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid?

The IUPAC name of 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid (CID 121257137) is 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid?

The canonical SMILES for 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(P(=O)(c8ccccc8)c8ccc(C(C)(C)C)cc8)cc7S(=O)(=O)O)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid?

The InChIKey is GRQQUFKEINJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49O10PS2/c1-59(2,3)45-18-32-53(33-19-45)70(60,52-8-6-5-7-9-52)54-34-39-57(58(40-54)72(63,64)65)69-51-26-16-44(17-27-51)43-14-24-48(25-15-43)68-50-30-37-56(38-31-50)71(61,62)55-35-28-49(29-36-55)67-47-22-12-42(13-23-47)41-10-20-46(66-4)21-11-41/h5-40H,1-4H3,(H,63,64,65).

What are the key properties of 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid?

5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid has a molecular weight of 1013.14 g/mol, XLogP of 13.42, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 121257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).