[4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid

C57H44F6O8S — CID 90754589

About [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid

[4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid (PubChem CID 90754589) has the molecular formula C57H44F6O8S and a molecular weight of 1003.03 g/mol. Its IUPAC name is [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid.

Molecular Properties

• Compound Name: [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid
• PubChem CID: 90754589
• Molecular Formula: C57H44F6O8S
• Molecular Weight: 1003.03 g/mol
• Exact Mass: 1002.27
• IUPAC Name: [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(F)(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccccc8)c7)cc6)cc5)cc4)C(F)(F)F)cc3)cc2)cc1.FCF
• InChI: InChI=1S/C55H38F4O5.CH2F2.CH4O3S/c1-35-8-11-39(12-9-35)51(60)41-18-26-46(27-19-41)63-48-30-22-44(23-31-48)54(56,55(57,58)59)45-24-32-49(33-25-45)64-47-28-20-42(21-29-47)52(61)40-16-14-37(15-17-40)43-13-10-36(2)50(34-43)53(62)38-6-4-3-5-7-38;2-1-3;1-5(2,3)4/h3-34H,1-2H3;1H2;1H3,(H,2,3,4)
• InChIKey: UXGICTHLAYTLDO-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.03
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid?

The IUPAC name of [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid (CID 90754589) is [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid.

What is the SMILES notation for [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid?

The canonical SMILES for [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(F)(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccccc8)c7)cc6)cc5)cc4)C(F)(F)F)cc3)cc2)cc1.FCF.

What is the InChIKey of [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid?

The InChIKey is UXGICTHLAYTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F4O5.CH2F2.CH4O3S/c1-35-8-11-39(12-9-35)51(60)41-18-26-46(27-19-41)63-48-30-22-44(23-31-48)54(56,55(57,58)59)45-24-32-49(33-25-45)64-47-28-20-42(21-29-47)52(61)40-16-14-37(15-17-40)43-13-10-36(2)50(34-43)53(62)38-6-4-3-5-7-38;2-1-3;1-5(2,3)4/h3-34H,1-2H3;1H2;1H3,(H,2,3,4).

What are the key properties of [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid?

[4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid has a molecular weight of 1003.03 g/mol, XLogP of 14.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1-[4-[4-[4-(3-benzoyl-4-methylphenyl)benzoyl]phenoxy]phenyl]-1,2,2,2-tetrafluoroethyl]phenoxy]phenyl]-(4-methylphenyl)methanone;difluoromethane;methanesulfonic acid is sourced from PubChem (CID 90754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).