1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C18H16F2O9S — CID 167058233

IUPAC1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H16F2O9S/c1-7-4-2-3-5-10(7)27-15(21)11-9-6-8-12(11)16(22)28-13(8)14(9)29-17(23)18(19,20)30(24,25)26/h2-5,8-9,11-14H,6H2,1H3,(H,24,25,26)
InChIKeyYBYPHUMOEFJEPB-UHFFFAOYSA-N
MW446.38 g/mol
LogP1.10
Rot. Bonds5

About 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058233) has the molecular formula C18H16F2O9S and a molecular weight of 446.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058233
Molecular FormulaC18H16F2O9S
Molecular Weight446.38 g/mol
Exact Mass446.05
IUPAC Name1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESCc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H16F2O9S/c1-7-4-2-3-5-10(7)27-15(21)11-9-6-8-12(11)16(22)28-13(8)14(9)29-17(23)18(19,20)30(24,25)26/h2-5,8-9,11-14H,6H2,1H3,(H,24,25,26)
InChIKeyYBYPHUMOEFJEPB-UHFFFAOYSA-N
XLogP1.10
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058233) is 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is Cc1ccccc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is YBYPHUMOEFJEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O9S/c1-7-4-2-3-5-10(7)27-15(21)11-9-6-8-12(11)16(22)28-13(8)14(9)29-17(23)18(19,20)30(24,25)26/h2-5,8-9,11-14H,6H2,1H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 446.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).