1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

C14H20F4O5S — CID 58445752

IUPAC1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21)
InChIKeyZXFUJPKCRGALKA-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.06
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (PubChem CID 58445752) has the molecular formula C14H20F4O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
PubChem CID58445752
Molecular FormulaC14H20F4O5S
Molecular Weight376.37 g/mol
Exact Mass376.10
IUPAC Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21)
InChIKeyZXFUJPKCRGALKA-UHFFFAOYSA-N
XLogP3.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (CID 58445752) is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The InChIKey is ZXFUJPKCRGALKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21).
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid has a molecular weight of 376.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is sourced from PubChem (CID 58445752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).