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

C9H10F2O5S — CID 88990483

IUPAC2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1=CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H10F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2,(H,13,14,15)
InChIKeySQZCUNKFDIYCTO-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.32
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88990483) has the molecular formula C9H10F2O5S and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88990483
Molecular FormulaC9H10F2O5S
Molecular Weight268.24 g/mol
Exact Mass268.02
IUPAC Name2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1=CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H10F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2,(H,13,14,15)
InChIKeySQZCUNKFDIYCTO-UHFFFAOYSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.32
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

[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 11021064
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
CID 155152408
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
CID 174250302
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
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-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
CID 155121040
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 88990483) is 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1=CC2CCC1C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is SQZCUNKFDIYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O5S/c10-9(11,17(13,14)15)8(12)16-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2,(H,13,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2-bicyclo[2.2.1]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 268.24 g/mol, XLogP of 1.32, 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]hept-2-enyloxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88990483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).