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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid

C14H12F16O8S2 — CID 89281082

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
SMILESO=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)S(=O)(=O)O)CC1
InChIInChI=1S/C14H12F16O8S2/c15-7(16,9(19,20)37-11(23,24)13(27,28)39(31,32)33)5-1-2-6(4-3-5)8(17,18)10(21,22)38-12(25,26)14(29,30)40(34,35)36/h5-6H,1-4H2,(H,31,32,33)(H,34,35,36)
InChIKeyZJLUALPFNRKGLC-UHFFFAOYSA-N
MW676.34 g/mol
LogP5.43
Rot. Bonds12

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-sulfoethoxy)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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid (PubChem CID 89281082) 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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
PubChem CID89281082
Molecular FormulaC14H12F16O8S2
Molecular Weight676.34 g/mol
Exact Mass675.97
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
SMILESO=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)S(=O)(=O)O)CC1
InChIInChI=1S/C14H12F16O8S2/c15-7(16,9(19,20)37-11(23,24)13(27,28)39(31,32)33)5-1-2-6(4-3-5)8(17,18)10(21,22)38-12(25,26)14(29,30)40(34,35)36/h5-6H,1-4H2,(H,31,32,33)(H,34,35,36)
InChIKeyZJLUALPFNRKGLC-UHFFFAOYSA-N
XLogP5.43
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.34
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-sulfoethoxy)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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid (CID 89281082) 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-sulfoethoxy)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-sulfoethoxy)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-sulfoethoxy)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)S(=O)(=O)O)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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid?
The InChIKey is ZJLUALPFNRKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F16O8S2/c15-7(16,9(19,20)37-11(23,24)13(27,28)39(31,32)33)5-1-2-6(4-3-5)8(17,18)10(21,22)38-12(25,26)14(29,30)40(34,35)36/h5-6H,1-4H2,(H,31,32,33)(H,34,35,36).
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-sulfoethoxy)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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid has a molecular weight of 676.34 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-sulfoethoxy)ethyl]cyclohexyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 89281082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).