3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C19H14F6O7S — CID 126549860

About 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549860) has the molecular formula C19H14F6O7S and a molecular weight of 500.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 126549860
• Molecular Formula: C19H14F6O7S
• Molecular Weight: 500.37 g/mol
• Exact Mass: 500.04
• IUPAC Name: 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1
• InChI: InChI=1S/C19H14F6O7S/c1-10(2)15(26)31-14-6-5-11-7-13(4-3-12(11)8-14)16(27)32-17(18(20,21)22,19(23,24)25)9-33(28,29)30/h3-8H,1,9H2,2H3,(H,28,29,30)
• InChIKey: GFKNSDUMFGFZHY-UHFFFAOYSA-N
• XLogP: 4.23
• 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	500.37
LogP ≤ 5	4.23
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': 'phenol_ester', '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-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549860) is 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1.

What is the InChIKey of 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is GFKNSDUMFGFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O7S/c1-10(2)15(26)31-14-6-5-11-7-13(4-3-12(11)8-14)16(27)32-17(18(20,21)22,19(23,24)25)9-33(28,29)30/h3-8H,1,9H2,2H3,(H,28,29,30).

What are the key properties of 3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 500.37 g/mol, XLogP of 4.23, 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-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).