2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

C53H40O12S2 — CID 58835478

About 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (PubChem CID 58835478) has the molecular formula C53H40O12S2 and a molecular weight of 933.03 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• PubChem CID: 58835478
• Molecular Formula: C53H40O12S2
• Molecular Weight: 933.03 g/mol
• Exact Mass: 932.20
• IUPAC Name: 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(COc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C53H40O12S2/c1-34-3-5-39(6-4-34)52(54)40-17-28-47(29-18-40)62-46-24-13-37(14-25-46)36-11-22-45(23-12-36)61-33-43-8-7-41(31-50(43)66-65-64-56)53(55)42-19-30-49(51(32-42)67(57,58)59)63-48-26-15-38(16-27-48)35-9-20-44(60-2)21-10-35/h3-32,56H,33H2,1-2H3,(H,57,58,59)
• InChIKey: SBEOIHSIEMFNPT-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.03
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (CID 58835478) is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(COc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The InChIKey is SBEOIHSIEMFNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40O12S2/c1-34-3-5-39(6-4-34)52(54)40-17-28-47(29-18-40)62-46-24-13-37(14-25-46)36-11-22-45(23-12-36)61-33-43-8-7-41(31-50(43)66-65-64-56)53(55)42-19-30-49(51(32-42)67(57,58)59)63-48-26-15-38(16-27-48)35-9-20-44(60-2)21-10-35/h3-32,56H,33H2,1-2H3,(H,57,58,59).

What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid has a molecular weight of 933.03 g/mol, XLogP of 12.64, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]methyl]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).