difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid

C11H7F17O6S — CID 90876889

About difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid

difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid (PubChem CID 90876889) has the molecular formula C11H7F17O6S and a molecular weight of 590.20 g/mol. Its IUPAC name is difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid.

Molecular Properties

• Compound Name: difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid
• PubChem CID: 90876889
• Molecular Formula: C11H7F17O6S
• Molecular Weight: 590.20 g/mol
• Exact Mass: 589.97
• IUPAC Name: difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid
• SMILES: CC(F)(CC(F)F)OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)S(=O)(=O)O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H7F17O6S/c1-4(14,2-3(12)13)32-9(23,24)5(15,7(17,18)19)33-10(25,26)6(16,8(20,21)22)34-11(27,28)35(29,30)31/h3H,2H2,1H3,(H,29,30,31)
• InChIKey: PQZHBGLVGKPADZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.20
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid?

The IUPAC name of difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid (CID 90876889) is difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid.

What is the SMILES notation for difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid?

The canonical SMILES for difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid is CC(F)(CC(F)F)OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)S(=O)(=O)O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid?

The InChIKey is PQZHBGLVGKPADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F17O6S/c1-4(14,2-3(12)13)32-9(23,24)5(15,7(17,18)19)33-10(25,26)6(16,8(20,21)22)34-11(27,28)35(29,30)31/h3H,2H2,1H3,(H,29,30,31).

What are the key properties of difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid?

difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid has a molecular weight of 590.20 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(2,4,4-trifluorobutan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxymethanesulfonic acid is sourced from PubChem (CID 90876889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).