1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid

C10H12F2O7S — CID 147186054

IUPAC1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O7S/c1-4-2-5-3-6(13)18-7(4)8(5)19-9(14)10(11,12)20(15,16)17/h4-5,7-8H,2-3H2,1H3,(H,15,16,17)
InChIKeyCAMXPWJWTDIMPU-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.35
Rot. Bonds3

About 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid (PubChem CID 147186054) has the molecular formula C10H12F2O7S and a molecular weight of 314.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
PubChem CID147186054
Molecular FormulaC10H12F2O7S
Molecular Weight314.26 g/mol
Exact Mass314.03
IUPAC Name1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O7S/c1-4-2-5-3-6(13)18-7(4)8(5)19-9(14)10(11,12)20(15,16)17/h4-5,7-8H,2-3H2,1H3,(H,15,16,17)
InChIKeyCAMXPWJWTDIMPU-UHFFFAOYSA-N
XLogP0.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
CID 88965768
1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
CID 88927312
1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
CID 89000406
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 66656800
1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000413
2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566773
1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 121481224
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
1,1-difluoro-2-[[9-(1-hydroxycyclopentyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 162503826
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid (CID 147186054) is 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid is CC1CC2CC(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is CAMXPWJWTDIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O7S/c1-4-2-5-3-6(13)18-7(4)8(5)19-9(14)10(11,12)20(15,16)17/h4-5,7-8H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 314.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 147186054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).