2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid

C9H12F2O5S — CID 59660395

IUPAC2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,13,14,15)
InChIKeyMYGVUAPLVCRLIL-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.20
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 59660395) has the molecular formula C9H12F2O5S and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID59660395
Molecular FormulaC9H12F2O5S
Molecular Weight270.25 g/mol
Exact Mass270.04
IUPAC Name2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,13,14,15)
InChIKeyMYGVUAPLVCRLIL-UHFFFAOYSA-N
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.20
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[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605
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
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
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
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061581
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
CID 89393960

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 59660395) is 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is MYGVUAPLVCRLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,13,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 270.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 59660395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).