(2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate

C14HF21O4S — CID 10032355

About (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate

(2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 10032355) has the molecular formula C14HF21O4S and a molecular weight of 664.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate
• PubChem CID: 10032355
• Molecular Formula: C14HF21O4S
• Molecular Weight: 664.18 g/mol
• Exact Mass: 663.93
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate
• SMILES: O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C14HF21O4S/c15-1-2(16)4(18)6(5(19)3(1)17)38-40(36,37)14(34,35)13(32,33)39-12(30,31)11(28,29)10(26,27)9(24,25)8(22,23)7(20)21/h7H
• InChIKey: GGJXLOIELLLQBG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.18
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate (CID 10032355) is (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate?

The InChIKey is GGJXLOIELLLQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF21O4S/c15-1-2(16)4(18)6(5(19)3(1)17)38-40(36,37)14(34,35)13(32,33)39-12(30,31)11(28,29)10(26,27)9(24,25)8(22,23)7(20)21/h7H.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate?

(2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 664.18 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 10032355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).