2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C15H14F10O4S — CID 121422739

About 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 121422739) has the molecular formula C15H14F10O4S and a molecular weight of 480.32 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 121422739
• Molecular Formula: C15H14F10O4S
• Molecular Weight: 480.32 g/mol
• Exact Mass: 480.05
• IUPAC Name: 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCC(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C15H14F10O4S/c1-3-8(2)9-4-6-10(7-5-9)11(16,17)12(18,19)13(20,21)29-14(22,23)15(24,25)30(26,27)28/h4-8H,3H2,1-2H3,(H,26,27,28)
• InChIKey: AADAISOIAFHJFM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 121422739) is 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CCC(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc1.

What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is AADAISOIAFHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F10O4S/c1-3-8(2)9-4-6-10(7-5-9)11(16,17)12(18,19)13(20,21)29-14(22,23)15(24,25)30(26,27)28/h4-8H,3H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 480.32 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 121422739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).