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

C13H19F4O4S- — CID 58445676

IUPAC1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
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)/p-1
InChIKeyDXSJSOAJOOTWSE-UHFFFAOYSA-M
MW347.35 g/mol
LogP2.99
Rot. Bonds4

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

1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 58445676) has the molecular formula C13H19F4O4S- and a molecular weight of 347.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID58445676
Molecular FormulaC13H19F4O4S-
Molecular Weight347.35 g/mol
Exact Mass347.09
IUPAC Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
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)/p-1
InChIKeyDXSJSOAJOOTWSE-UHFFFAOYSA-M
XLogP2.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]ethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
CID 20811133
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) butane-2-sulfonate
CID 20811134
[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
2-[(2-Methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane
CID 58021744
2-[6-(2,2-Dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58435996
2-[(2-Methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
CID 58436012
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58445670
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753

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]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 58445676) is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate 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]ethanesulfonate?
The InChIKey is DXSJSOAJOOTWSE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 347.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]ethanesulfonate is sourced from PubChem (CID 58445676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).