1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid

C14H16F2O10S — CID 88902110

IUPAC1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid
SMILESO=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)24-8-6-7(22-10(8)17)9-11(23-6)26-13(25-9)4-2-1-3-5-13/h6-9,11H,1-5H2,(H,19,20,21)
InChIKeyQYJLPDYROUWUTM-UHFFFAOYSA-N
MW414.34 g/mol
LogP0.10
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid (PubChem CID 88902110) has the molecular formula C14H16F2O10S and a molecular weight of 414.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid
PubChem CID88902110
Molecular FormulaC14H16F2O10S
Molecular Weight414.34 g/mol
Exact Mass414.04
IUPAC Name1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid
SMILESO=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)24-8-6-7(22-10(8)17)9-11(23-6)26-13(25-9)4-2-1-3-5-13/h6-9,11H,1-5H2,(H,19,20,21)
InChIKeyQYJLPDYROUWUTM-UHFFFAOYSA-N
XLogP0.10
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid (CID 88902110) is 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid is O=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid?
The InChIKey is QYJLPDYROUWUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)24-8-6-7(22-10(8)17)9-11(23-6)26-13(25-9)4-2-1-3-5-13/h6-9,11H,1-5H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid has a molecular weight of 414.34 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid is sourced from PubChem (CID 88902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).