2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C14H16F8O6S — CID 88902108

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F8O6S/c15-12(16,29(25,26)27)10(23)28-9(8-4-6-1-2-7(8)3-6)5-11(24,13(17,18)19)14(20,21)22/h6-9,24H,1-5H2,(H,25,26,27)
InChIKeyNOXPPNNIJDZDDA-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.06
Rot. Bonds6

About 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88902108) has the molecular formula C14H16F8O6S and a molecular weight of 464.33 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88902108
Molecular FormulaC14H16F8O6S
Molecular Weight464.33 g/mol
Exact Mass464.05
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F8O6S/c15-12(16,29(25,26)27)10(23)28-9(8-4-6-1-2-7(8)3-6)5-11(24,13(17,18)19)14(20,21)22/h6-9,24H,1-5H2,(H,25,26,27)
InChIKeyNOXPPNNIJDZDDA-UHFFFAOYSA-N
XLogP3.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen
CID 158923585
[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate
CID 118564593
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-fluoroethoxy]methoxy]-1,2,2,2-tetrafluoroethanol;dimethoxy(dimethyl)silane
CID 90944536
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate
CID 138601287
5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
CID 158215943
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 58195691

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88902108) is 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NOXPPNNIJDZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O6S/c15-12(16,29(25,26)27)10(23)28-9(8-4-6-1-2-7(8)3-6)5-11(24,13(17,18)19)14(20,21)22/h6-9,24H,1-5H2,(H,25,26,27).
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 464.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88902108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).