3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C19H22F6O7S — CID 163860491

About 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 163860491) has the molecular formula C19H22F6O7S and a molecular weight of 508.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 163860491
• Molecular Formula: C19H22F6O7S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.10
• IUPAC Name: 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OC1C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1C3
• InChI: InChI=1S/C19H22F6O7S/c1-8(2)15(26)31-14-11-4-9-3-10(6-11)13(12(14)5-9)16(27)32-17(18(20,21)22,19(23,24)25)7-33(28,29)30/h9-14H,1,3-7H2,2H3,(H,28,29,30)
• InChIKey: PCCBMDXVRUVPRN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 163860491) is 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=C(C)C(=O)OC1C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1C3.

What is the InChIKey of 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is PCCBMDXVRUVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O7S/c1-8(2)15(26)31-14-11-4-9-3-10(6-11)13(12(14)5-9)16(27)32-17(18(20,21)22,19(23,24)25)7-33(28,29)30/h9-14H,1,3-7H2,2H3,(H,28,29,30).

What are the key properties of 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 508.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 163860491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).