2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

C27H22O10S2 — CID 59022186

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

2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (PubChem CID 59022186) has the molecular formula C27H22O10S2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• PubChem CID: 59022186
• Molecular Formula: C27H22O10S2
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.07
• IUPAC Name: 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• SMILES: COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C27H22O10S2/c1-17-3-4-18(15-25(17)38-37-36-29)27(28)19-5-14-24(26(16-19)39(30,31)32)35-23-12-10-22(11-13-23)34-21-8-6-20(33-2)7-9-21/h3-16,29H,1-2H3,(H,30,31,32)
• InChIKey: URPRZHXHKYBMTQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The IUPAC name of 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (CID 59022186) is 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

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

The canonical SMILES for 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.

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

The InChIKey is URPRZHXHKYBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O10S2/c1-17-3-4-18(15-25(17)38-37-36-29)27(28)19-5-14-24(26(16-19)39(30,31)32)35-23-12-10-22(11-13-23)34-21-8-6-20(33-2)7-9-21/h3-16,29H,1-2H3,(H,30,31,32).

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

2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid has a molecular weight of 570.60 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 59022186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).