2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C12H16F8O4S — CID 58435999

IUPAC2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CCCCC1
InChIInChI=1S/C12H16F8O4S/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)24-11(17,18)12(19,20)25(21,22)23/h8H,1-7H2,(H,21,22,23)
InChIKeyMHNGIXMBLWNKPU-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.66
Rot. Bonds8

About 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 58435999) has the molecular formula C12H16F8O4S and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID58435999
Molecular FormulaC12H16F8O4S
Molecular Weight408.31 g/mol
Exact Mass408.06
IUPAC Name2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CCCCC1
InChIInChI=1S/C12H16F8O4S/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)24-11(17,18)12(19,20)25(21,22)23/h8H,1-7H2,(H,21,22,23)
InChIKeyMHNGIXMBLWNKPU-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 58435999) is 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CCCCC1.
What is the InChIKey of 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is MHNGIXMBLWNKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O4S/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)24-11(17,18)12(19,20)25(21,22)23/h8H,1-7H2,(H,21,22,23).
What are the key properties of 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 408.31 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-1,1,2,2-tetrafluorobutoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 58435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).