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

C12H16F8O8S2 — CID 58819218

IUPAC1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOOO)CC1
InChIInChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29-28-27-21)25-5-7-1-3-8(4-2-7)6-26-10(15,16)12(19,20)30(22,23)24/h7-8,21H,1-6H2,(H,22,23,24)
InChIKeyKFAYUFZMRSAXCO-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.15
Rot. Bonds12

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

1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid (PubChem CID 58819218) has the molecular formula C12H16F8O8S2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid
PubChem CID58819218
Molecular FormulaC12H16F8O8S2
Molecular Weight504.37 g/mol
Exact Mass504.02
IUPAC Name1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOOO)CC1
InChIInChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29-28-27-21)25-5-7-1-3-8(4-2-7)6-26-10(15,16)12(19,20)30(22,23)24/h7-8,21H,1-6H2,(H,22,23,24)
InChIKeyKFAYUFZMRSAXCO-UHFFFAOYSA-N
XLogP4.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid (CID 58819218) is 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOOO)CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The InChIKey is KFAYUFZMRSAXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29-28-27-21)25-5-7-1-3-8(4-2-7)6-26-10(15,16)12(19,20)30(22,23)24/h7-8,21H,1-6H2,(H,22,23,24).
What are the key properties of 1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid has a molecular weight of 504.37 g/mol, XLogP of 4.15, 12 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-[[4-[[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]cyclohexyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 58819218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).