1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid

C12HF25O4S — CID 139596301

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid (PubChem CID 139596301) has the molecular formula C12HF25O4S and a molecular weight of 716.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid
• PubChem CID: 139596301
• Molecular Formula: C12HF25O4S
• Molecular Weight: 716.15 g/mol
• Exact Mass: 715.92
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12HF25O4S/c13-1(8(26,27)28,9(29,30)31)10(32,33)41-11(34,35)6(22,23)4(18,19)2(14,15)3(16,17)5(20,21)7(24,25)12(36,37)42(38,39)40/h(H,38,39,40)
• InChIKey: NSYTYFNRSUUNMQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.15
LogP ≤ 5	7.31
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid (CID 139596301) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid?

The InChIKey is NSYTYFNRSUUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF25O4S/c13-1(8(26,27)28,9(29,30)31)10(32,33)41-11(34,35)6(22,23)4(18,19)2(14,15)3(16,17)5(20,21)7(24,25)12(36,37)42(38,39)40/h(H,38,39,40).

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid has a molecular weight of 716.15 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]octane-1-sulfonic acid is sourced from PubChem (CID 139596301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).