trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium

C64H46F3O9S2+ — CID 57003390

About trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium

trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium (PubChem CID 57003390) has the molecular formula C64H46F3O9S2+ and a molecular weight of 1080.19 g/mol. Its IUPAC name is trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium
• PubChem CID: 57003390
• Molecular Formula: C64H46F3O9S2+
• Molecular Weight: 1080.19 g/mol
• Exact Mass: 1079.25
• IUPAC Name: trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium
• SMILES: O=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C64H45F3O9S2/c65-64(66,67)78(71,72)76-77(49-28-22-46(23-29-49)73-61(68)37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55,50-30-24-47(25-31-50)74-62(69)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)75-63(70)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57/h1-33H,34-39H2/p+1
• InChIKey: NWPYWHXWKPQPBG-UHFFFAOYSA-O
• XLogP: 13.98
• TPSA: 125.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.19
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium?

The IUPAC name of trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium (CID 57003390) is trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium.

What is the SMILES notation for trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium?

The canonical SMILES for trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium is O=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1.

What is the InChIKey of trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium?

The InChIKey is NWPYWHXWKPQPBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H45F3O9S2/c65-64(66,67)78(71,72)76-77(49-28-22-46(23-29-49)73-61(68)37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55,50-30-24-47(25-31-50)74-62(69)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)75-63(70)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57/h1-33H,34-39H2/p+1.

What are the key properties of trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium?

trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium has a molecular weight of 1080.19 g/mol, XLogP of 13.98, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 57003390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).