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

C14H20F4O6S — CID 58445761

IUPAC1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyHIKLJWCVHPOPJK-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.47
Rot. Bonds4

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

1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (PubChem CID 58445761) has the molecular formula C14H20F4O6S and a molecular weight of 392.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
PubChem CID58445761
Molecular FormulaC14H20F4O6S
Molecular Weight392.37 g/mol
Exact Mass392.09
IUPAC Name1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyHIKLJWCVHPOPJK-UHFFFAOYSA-N
XLogP3.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
CID 58021691
Tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate
CID 58435950
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]ethanesulfonate
CID 58445676
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445752
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445754
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445760
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445776
1,1-Difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid
CID 87141696

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (CID 58445761) is 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is CC(C)(C)OC(=O)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)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The InChIKey is HIKLJWCVHPOPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O6S/c1-12(2,3)24-11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid has a molecular weight of 392.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is sourced from PubChem (CID 58445761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).