4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid

C61H42F6O12S3 — CID 59816949

About 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59816949) has the molecular formula C61H42F6O12S3 and a molecular weight of 1177.18 g/mol. Its IUPAC name is 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59816949
• Molecular Formula: C61H42F6O12S3
• Molecular Weight: 1177.18 g/mol
• Exact Mass: 1176.17
• IUPAC Name: 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(-c9ccc(S(=O)(=O)O)cc9SOOO)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C61H42F6O12S3/c1-37-3-29-51(30-4-37)81(71,72)52-31-27-50(28-32-52)77-49-25-19-46(20-26-49)59(60(62,63)64,61(65,66)67)45-17-23-48(24-18-45)76-47-21-15-42(16-22-47)57(68)41-11-7-39(8-12-41)44-6-5-38(2)55(35-44)58(69)43-13-9-40(10-14-43)54-34-33-53(82(73,74)75)36-56(54)80-79-78-70/h3-36,70H,1-2H3,(H,73,74,75)
• InChIKey: UDZWMBSDOLIUID-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.18
LogP ≤ 5	15.60
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 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59816949) is 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(-c9ccc(S(=O)(=O)O)cc9SOOO)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is UDZWMBSDOLIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F6O12S3/c1-37-3-29-51(30-4-37)81(71,72)52-31-27-50(28-32-52)77-49-25-19-46(20-26-49)59(60(62,63)64,61(65,66)67)45-17-23-48(24-18-45)76-47-21-15-42(16-22-47)57(68)41-11-7-39(8-12-41)44-6-5-38(2)55(35-44)58(69)43-13-9-40(10-14-43)54-34-33-53(82(73,74)75)36-56(54)80-79-78-70/h3-36,70H,1-2H3,(H,73,74,75).

What are the key properties of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 1177.18 g/mol, XLogP of 15.60, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59816949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).