2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

C34H28O15S4 — CID 58013337

About 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58013337) has the molecular formula C34H28O15S4 and a molecular weight of 804.85 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 58013337
• Molecular Formula: C34H28O15S4
• Molecular Weight: 804.85 g/mol
• Exact Mass: 804.03
• IUPAC Name: 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(C(=O)c2ccc(COc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(SOOO)c5)cc4S(=O)(=O)O)c(SOOO)c3)cc2)cc1
• InChI: InChI=1S/C34H28O15S4/c1-21-3-13-27(18-31(21)50-48-46-36)52(38,39)28-14-16-30(33(19-28)53(40,41)42)45-29-15-12-26(17-32(29)51-49-47-37)44-20-22-4-6-23(7-5-22)34(35)24-8-10-25(43-2)11-9-24/h3-19,36-37H,20H2,1-2H3,(H,40,41,42)
• InChIKey: FONNOAMYEGQOGN-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.85
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 58013337) is 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(C(=O)c2ccc(COc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(SOOO)c5)cc4S(=O)(=O)O)c(SOOO)c3)cc2)cc1.

What is the InChIKey of 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is FONNOAMYEGQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O15S4/c1-21-3-13-27(18-31(21)50-48-46-36)52(38,39)28-14-16-30(33(19-28)53(40,41)42)45-29-15-12-26(17-32(29)51-49-47-37)44-20-22-4-6-23(7-5-22)34(35)24-8-10-25(43-2)11-9-24/h3-19,36-37H,20H2,1-2H3,(H,40,41,42).

What are the key properties of 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 804.85 g/mol, XLogP of 7.54, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58013337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).