2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C20H26F16O8S2 — CID 89281071

About 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 89281071) has the molecular formula C20H26F16O8S2 and a molecular weight of 762.52 g/mol. Its IUPAC name is 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 89281071
• Molecular Formula: C20H26F16O8S2
• Molecular Weight: 762.52 g/mol
• Exact Mass: 762.08
• IUPAC Name: 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C20H26F16O8S2/c1-3-11(7-9-13(21,22)15(25,26)43-17(29,30)19(33,34)45(37,38)39)5-6-12(4-2)8-10-14(23,24)16(27,28)44-18(31,32)20(35,36)46(40,41)42/h11-12H,3-10H2,1-2H3,(H,37,38,39)(H,40,41,42)
• InChIKey: FIALLGSKYFSZPV-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.52
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 89281071) is 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CCC(CCC(CC)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)CCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is FIALLGSKYFSZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F16O8S2/c1-3-11(7-9-13(21,22)15(25,26)43-17(29,30)19(33,34)45(37,38)39)5-6-12(4-2)8-10-14(23,24)16(27,28)44-18(31,32)20(35,36)46(40,41)42/h11-12H,3-10H2,1-2H3,(H,37,38,39)(H,40,41,42).

What are the key properties of 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 762.52 g/mol, XLogP of 8.02, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,8-diethyl-1,1,2,2,11,11,12,12-octafluoro-12-(1,1,2,2-tetrafluoro-2-sulfoethoxy)dodecoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 89281071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).