2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid

C12H18F2O5S — CID 147652936

IUPAC2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CCC2CCCC1CC2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)11(15)19-10-7-5-8-2-1-3-9(10)6-4-8/h8-10H,1-7H2,(H,16,17,18)
InChIKeyGJVYTVAUJUZMOD-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 147652936) has the molecular formula C12H18F2O5S and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID147652936
Molecular FormulaC12H18F2O5S
Molecular Weight312.33 g/mol
Exact Mass312.08
IUPAC Name2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CCC2CCCC1CC2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)11(15)19-10-7-5-8-2-1-3-9(10)6-4-8/h8-10H,1-7H2,(H,16,17,18)
InChIKeyGJVYTVAUJUZMOD-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 126548339
2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 146637129
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
CID 155152408
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
CID 89393960
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
1,1-difluoro-2-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
CID 89040641
1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
CID 134384353

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 147652936) is 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1CCC2CCCC1CC2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is GJVYTVAUJUZMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)11(15)19-10-7-5-8-2-1-3-9(10)6-4-8/h8-10H,1-7H2,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 312.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 147652936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).