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'}

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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).