1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid

C13H18F2O7S — CID 155121040

IUPAC1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
SMILESO=C1OC2CCCC1CC(CCOC(=O)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C13H18F2O7S/c14-13(15,23(18,19)20)12(17)21-5-4-8-6-9-2-1-3-10(7-8)22-11(9)16/h8-10H,1-7H2,(H,18,19,20)
InChIKeySUIUFTTVIZMLGJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.52
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid (PubChem CID 155121040) has the molecular formula C13H18F2O7S and a molecular weight of 356.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
PubChem CID155121040
Molecular FormulaC13H18F2O7S
Molecular Weight356.34 g/mol
Exact Mass356.07
IUPAC Name1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
SMILESO=C1OC2CCCC1CC(CCOC(=O)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C13H18F2O7S/c14-13(15,23(18,19)20)12(17)21-5-4-8-6-9-2-1-3-10(7-8)22-11(9)16/h8-10H,1-7H2,(H,18,19,20)
InChIKeySUIUFTTVIZMLGJ-UHFFFAOYSA-N
XLogP1.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.52
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-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic 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
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566762
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138646747
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
CID 88989706

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid (CID 155121040) is 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid is O=C1OC2CCCC1CC(CCOC(=O)C(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid?
The InChIKey is SUIUFTTVIZMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O7S/c14-13(15,23(18,19)20)12(17)21-5-4-8-6-9-2-1-3-10(7-8)22-11(9)16/h8-10H,1-7H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 155121040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).