2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid

C11HF15O3S — CID 139920698

About 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid

2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid (PubChem CID 139920698) has the molecular formula C11HF15O3S and a molecular weight of 498.16 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
• PubChem CID: 139920698
• Molecular Formula: C11HF15O3S
• Molecular Weight: 498.16 g/mol
• Exact Mass: 497.94
• IUPAC Name: 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
• SMILES: O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11HF15O3S/c12-2-1(6(30(27,28)29)5(15)4(14)3(2)13)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h(H,27,28,29)
• InChIKey: YYRUTOYYKPYKCL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.16
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid?

The IUPAC name of 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid (CID 139920698) is 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid.

What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid?

The canonical SMILES for 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid?

The InChIKey is YYRUTOYYKPYKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF15O3S/c12-2-1(6(30(27,28)29)5(15)4(14)3(2)13)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h(H,27,28,29).

What are the key properties of 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid?

2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid has a molecular weight of 498.16 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid is sourced from PubChem (CID 139920698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).