1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

C13H20F4O4S — CID 58445677

IUPAC1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F4O4S/c1-11(2,3)21-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22(18,19)20/h7-10H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyDXSJSOAJOOTWSE-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.33
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (PubChem CID 58445677) has the molecular formula C13H20F4O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
PubChem CID58445677
Molecular FormulaC13H20F4O4S
Molecular Weight348.36 g/mol
Exact Mass348.10
IUPAC Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F4O4S/c1-11(2,3)21-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22(18,19)20/h7-10H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyDXSJSOAJOOTWSE-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic 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 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (CID 58445677) is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is CC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The InChIKey is DXSJSOAJOOTWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4S/c1-11(2,3)21-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22(18,19)20/h7-10H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid has a molecular weight of 348.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is sourced from PubChem (CID 58445677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).