5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide

C58H50O12S2 — CID 157467516

About 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide

5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide (PubChem CID 157467516) has the molecular formula C58H50O12S2 and a molecular weight of 1003.16 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide
• PubChem CID: 157467516
• Molecular Formula: C58H50O12S2
• Molecular Weight: 1003.16 g/mol
• Exact Mass: 1002.27
• IUPAC Name: 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)c(S(=O)(=O)O)c8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)=O
• InChI: InChI=1S/C58H50O9S.O3S/c1-38-7-8-42(37-54(38)68(61,62)63)56(60)41-13-27-50(28-14-41)67-53-35-21-46(22-36-53)58(4,5)45-19-33-52(34-20-45)66-49-25-11-40(12-26-49)55(59)39-9-23-48(24-10-39)65-51-31-17-44(18-32-51)57(2,3)43-15-29-47(64-6)30-16-43;1-4(2)3/h7-37H,1-6H3,(H,61,62,63)
• InChIKey: BUQOWSLOZAGWSO-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 176.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.16
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide?

The IUPAC name of 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide (CID 157467516) is 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide.

What is the SMILES notation for 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide?

The canonical SMILES for 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)c(S(=O)(=O)O)c8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)=O.

What is the InChIKey of 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide?

The InChIKey is BUQOWSLOZAGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O9S.O3S/c1-38-7-8-42(37-54(38)68(61,62)63)56(60)41-13-27-50(28-14-41)67-53-35-21-46(22-36-53)58(4,5)45-19-33-52(34-20-45)66-49-25-11-40(12-26-49)55(59)39-9-23-48(24-10-39)65-51-31-17-44(18-32-51)57(2,3)43-15-29-47(64-6)30-16-43;1-4(2)3/h7-37H,1-6H3,(H,61,62,63);.

What are the key properties of 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide?

5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 1003.16 g/mol, XLogP of 12.74, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 157467516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).