1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid

C13H14F10O7S — CID 118463316

About 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid (PubChem CID 118463316) has the molecular formula C13H14F10O7S and a molecular weight of 504.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
• PubChem CID: 118463316
• Molecular Formula: C13H14F10O7S
• Molecular Weight: 504.30 g/mol
• Exact Mass: 504.03
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
• SMILES: CC(F)(F)C(OC(=O)CCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H14F10O7S/c1-10(14,15)8(11(16,17)18)29-6(24)4-2-3-5-7(25)30-9(12(19,20)21)13(22,23)31(26,27)28/h8-9H,2-5H2,1H3,(H,26,27,28)
• InChIKey: XXWRJTJFXMOLOQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.30
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid (CID 118463316) is 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid is CC(F)(F)C(OC(=O)CCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(F)(F)F.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid?

The InChIKey is XXWRJTJFXMOLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F10O7S/c1-10(14,15)8(11(16,17)18)29-6(24)4-2-3-5-7(25)30-9(12(19,20)21)13(22,23)31(26,27)28/h8-9H,2-5H2,1H3,(H,26,27,28).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid has a molecular weight of 504.30 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 118463316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).