3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

C11H12F12O6S2 — CID 21102781

About 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (PubChem CID 21102781) has the molecular formula C11H12F12O6S2 and a molecular weight of 532.32 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
• PubChem CID: 21102781
• Molecular Formula: C11H12F12O6S2
• Molecular Weight: 532.32 g/mol
• Exact Mass: 531.99
• IUPAC Name: 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
• SMILES: O=S(=O)(CC(F)(F)C(F)(F)C(F)F)OCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C11H12F12O6S2/c12-6(13)10(20,21)8(16,17)4-30(24,25)28-2-1-3-29-31(26,27)5-9(18,19)11(22,23)7(14)15/h6-7H,1-5H2
• InChIKey: VIXFFTCRQKXWJG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.32
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?

The IUPAC name of 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (CID 21102781) is 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.

What is the SMILES notation for 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?

The canonical SMILES for 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)F)OCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?

The InChIKey is VIXFFTCRQKXWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O6S2/c12-6(13)10(20,21)8(16,17)4-30(24,25)28-2-1-3-29-31(26,27)5-9(18,19)11(22,23)7(14)15/h6-7H,1-5H2.

What are the key properties of 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?

3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate has a molecular weight of 532.32 g/mol, XLogP of 3.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 21102781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).