1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid

C14H12F16O8S2 — CID 58616489

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid (PubChem CID 58616489) has the molecular formula C14H12F16O8S2 and a molecular weight of 676.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
• PubChem CID: 58616489
• Molecular Formula: C14H12F16O8S2
• Molecular Weight: 676.34 g/mol
• Exact Mass: 675.97
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C1CCC(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO)CC1
• InChI: InChI=1S/C14H12F16O8S2/c15-7(16,9(19,20)35-11(23,24)13(27,28)39-38-37-31)5-1-3-6(4-2-5)8(17,18)10(21,22)36-12(25,26)14(29,30)40(32,33)34/h5-6,31H,1-4H2,(H,32,33,34)
• InChIKey: QAHIRYAFAMAGCQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.34
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid (CID 58616489) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C1CCC(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOOO)CC1.

What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid?

The InChIKey is QAHIRYAFAMAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F16O8S2/c15-7(16,9(19,20)35-11(23,24)13(27,28)39-38-37-31)5-1-3-6(4-2-5)8(17,18)10(21,22)36-12(25,26)14(29,30)40(32,33)34/h5-6,31H,1-4H2,(H,32,33,34).

What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid?

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid has a molecular weight of 676.34 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58616489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).