1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate

C12H14F8O8S2-2 — CID 58819265

IUPAC1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOO[O-])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)/p-2
InChIKeyKFAYUFZMRSAXCO-UHFFFAOYSA-L
MW502.35 g/mol
LogP2.61
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate

1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate (PubChem CID 58819265) has the molecular formula C12H14F8O8S2-2 and a molecular weight of 502.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate
PubChem CID58819265
Molecular FormulaC12H14F8O8S2-2
Molecular Weight502.35 g/mol
Exact Mass502.00
IUPAC Name1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOO[O-])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)/p-2
InChIKeyKFAYUFZMRSAXCO-UHFFFAOYSA-L
XLogP2.61
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate (CID 58819265) is 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)SOO[O-])CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate?
The InChIKey is KFAYUFZMRSAXCO-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate has a molecular weight of 502.35 g/mol, XLogP of 2.61, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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-oxidoperoxysulfanylethoxy)methyl]cyclohexyl]methoxy]ethanesulfonate is sourced from PubChem (CID 58819265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).