2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C23H28F6O7S — CID 134384490

About 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384490) has the molecular formula C23H28F6O7S and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 134384490
• Molecular Formula: C23H28F6O7S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(OC12CC3CC(CC(C3)C1)C2)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H28F6O7S/c24-22(25,26)21(23(27,28)29,10-37(32,33)34)36-19(31)17-15-2-1-14(6-15)16(17)18(30)35-20-7-11-3-12(8-20)5-13(4-11)9-20/h11-17H,1-10H2,(H,32,33,34)
• InChIKey: FGHBBJKFLMAKLZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384490) is 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC12CC3CC(CC(C3)C1)C2)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is FGHBBJKFLMAKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6O7S/c24-22(25,26)21(23(27,28)29,10-37(32,33)34)36-19(31)17-15-2-1-14(6-15)16(17)18(30)35-20-7-11-3-12(8-20)5-13(4-11)9-20/h11-17H,1-10H2,(H,32,33,34).

What are the key properties of 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 562.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).