3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C15H9F21N2O3S — CID 173199917

About 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 173199917) has the molecular formula C15H9F21N2O3S and a molecular weight of 696.27 g/mol. Its IUPAC name is 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

• Compound Name: 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
• PubChem CID: 173199917
• Molecular Formula: C15H9F21N2O3S
• Molecular Weight: 696.27 g/mol
• Exact Mass: 696.00
• IUPAC Name: 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
• SMILES: FC(F)C(F)(F)CC[n+]1cc[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F
• InChI: InChI=1S/C13H7F17N2.C2H2F4O3S/c14-5(15)7(16,17)1-3-32-4-2-31-6(32)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;3-1(4)2(5,6)10(7,8)9/h2,4-5H,1,3H2;1H,(H,7,8,9)
• InChIKey: NUMAHZUVZWGPMZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.87 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	696.27
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?

The IUPAC name of 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 173199917) is 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

What is the SMILES notation for 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?

The canonical SMILES for 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is FC(F)C(F)(F)CC[n+]1cc[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)F.

What is the InChIKey of 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?

The InChIKey is NUMAHZUVZWGPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17N2.C2H2F4O3S/c14-5(15)7(16,17)1-3-32-4-2-31-6(32)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;3-1(4)2(5,6)10(7,8)9/h2,4-5H,1,3H2;1H,(H,7,8,9).

What are the key properties of 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?

3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 696.27 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 173199917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).