1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid

C14H16F8O6S — CID 59482631

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OC1CCCC(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C14H16F8O6S/c1-7(2)10(23)27-9-5-3-4-8(6-9)11(15,16)12(17,18)28-13(19,20)14(21,22)29(24,25)26/h8-9H,1,3-6H2,2H3,(H,24,25,26)
InChIKeyQEABRXMUHPEOTD-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.98
Rot. Bonds8

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid (PubChem CID 59482631) has the molecular formula C14H16F8O6S and a molecular weight of 464.33 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid
PubChem CID59482631
Molecular FormulaC14H16F8O6S
Molecular Weight464.33 g/mol
Exact Mass464.05
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OC1CCCC(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C14H16F8O6S/c1-7(2)10(23)27-9-5-3-4-8(6-9)11(15,16)12(17,18)28-13(19,20)14(21,22)29(24,25)26/h8-9H,1,3-6H2,2H3,(H,24,25,26)
InChIKeyQEABRXMUHPEOTD-UHFFFAOYSA-N
XLogP3.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid (CID 59482631) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid is C=C(C)C(=O)OC1CCCC(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid?
The InChIKey is QEABRXMUHPEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O6S/c1-7(2)10(23)27-9-5-3-4-8(6-9)11(15,16)12(17,18)28-13(19,20)14(21,22)29(24,25)26/h8-9H,1,3-6H2,2H3,(H,24,25,26).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid has a molecular weight of 464.33 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 59482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).