trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium

C52H58F3O9S2+ — CID 57004424

About trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium

trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium (PubChem CID 57004424) has the molecular formula C52H58F3O9S2+ and a molecular weight of 948.15 g/mol. Its IUPAC name is trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium
• PubChem CID: 57004424
• Molecular Formula: C52H58F3O9S2+
• Molecular Weight: 948.15 g/mol
• Exact Mass: 947.35
• IUPAC Name: trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium
• SMILES: O=C(Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C52H57F3O9S2/c53-52(54,55)66(59,60)64-65(43-7-1-40(2-8-43)61-46(56)49-22-31-13-32(23-49)15-33(14-31)24-49,44-9-3-41(4-10-44)62-47(57)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)63-48(58)51-28-37-19-38(29-51)21-39(20-37)30-51/h1-12,31-39H,13-30H2/p+1
• InChIKey: MKQQNGOWNFHHOP-UHFFFAOYSA-O
• XLogP: 12.19
• TPSA: 125.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.15
LogP ≤ 5	12.19
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-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium?

The IUPAC name of trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium (CID 57004424) is trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium.

What is the SMILES notation for trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium?

The canonical SMILES for trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium is O=C(Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium?

The InChIKey is MKQQNGOWNFHHOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H57F3O9S2/c53-52(54,55)66(59,60)64-65(43-7-1-40(2-8-43)61-46(56)49-22-31-13-32(23-49)15-33(14-31)24-49,44-9-3-41(4-10-44)62-47(57)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)63-48(58)51-28-37-19-38(29-51)21-39(20-37)30-51/h1-12,31-39H,13-30H2/p+1.

What are the key properties of trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium?

trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium has a molecular weight of 948.15 g/mol, XLogP of 12.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 57004424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).