1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid

C11HF23O4S — CID 139594534

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid (PubChem CID 139594534) has the molecular formula C11HF23O4S and a molecular weight of 666.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid
• PubChem CID: 139594534
• Molecular Formula: C11HF23O4S
• Molecular Weight: 666.15 g/mol
• Exact Mass: 665.92
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-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)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11HF23O4S/c12-1(7(23,24)25,8(26,27)28)9(29,30)38-10(31,32)5(19,20)3(15,16)2(13,14)4(17,18)6(21,22)11(33,34)39(35,36)37/h(H,35,36,37)
• InChIKey: CHSXUTCKDLVDHI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.15
LogP ≤ 5	6.68
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-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid (CID 139594534) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid.

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

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-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)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-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid?

The InChIKey is CHSXUTCKDLVDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF23O4S/c12-1(7(23,24)25,8(26,27)28)9(29,30)38-10(31,32)5(19,20)3(15,16)2(13,14)4(17,18)6(21,22)11(33,34)39(35,36)37/h(H,35,36,37).

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid has a molecular weight of 666.15 g/mol, XLogP of 6.68, 10 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-tetradecafluoro-7-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]heptane-1-sulfonic acid is sourced from PubChem (CID 139594534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).