1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

C11H12F2O8S — CID 88997909

IUPAC1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESC=C1CCCC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)C1=O
InChIInChI=1S/C11H12F2O8S/c1-6-3-2-4-7(9(6)15)21-8(14)5-20-10(16)11(12,13)22(17,18)19/h7H,1-5H2,(H,17,18,19)
InChIKeyKQZNSBRPUZETJV-UHFFFAOYSA-N
MW342.27 g/mol
LogP0.23
Rot. Bonds5

About 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 88997909) has the molecular formula C11H12F2O8S and a molecular weight of 342.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID88997909
Molecular FormulaC11H12F2O8S
Molecular Weight342.27 g/mol
Exact Mass342.02
IUPAC Name1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESC=C1CCCC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)C1=O
InChIInChI=1S/C11H12F2O8S/c1-6-3-2-4-7(9(6)15)21-8(14)5-20-10(16)11(12,13)22(17,18)19/h7H,1-5H2,(H,17,18,19)
InChIKeyKQZNSBRPUZETJV-UHFFFAOYSA-N
XLogP0.23
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
CID 163698270
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 89007067
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89000422
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59440593

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 88997909) is 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is C=C1CCCC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)C1=O.
What is the InChIKey of 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is KQZNSBRPUZETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O8S/c1-6-3-2-4-7(9(6)15)21-8(14)5-20-10(16)11(12,13)22(17,18)19/h7H,1-5H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 342.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88997909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).