2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid

C13H20F4O4S — CID 88902182

IUPAC2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCCCCOC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F4O4S/c1-2-3-4-21-11-7-8-5-9(11)6-10(8)12(14,15)13(16,17)22(18,19)20/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyVYSMQIYTOVBGLG-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.33
Rot. Bonds7

About 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 88902182) has the molecular formula C13H20F4O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID88902182
Molecular FormulaC13H20F4O4S
Molecular Weight348.36 g/mol
Exact Mass348.10
IUPAC Name2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCCCCOC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F4O4S/c1-2-3-4-21-11-7-8-5-9(11)6-10(8)12(14,15)13(16,17)22(18,19)20/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyVYSMQIYTOVBGLG-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 88902182) is 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid is CCCCOC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is VYSMQIYTOVBGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4S/c1-2-3-4-21-11-7-8-5-9(11)6-10(8)12(14,15)13(16,17)22(18,19)20/h8-11H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 348.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 88902182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).