1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid

C16H22F2O9S — CID 163709312

IUPAC1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COC1C2CC3C1OC(=O)C3C2C(C)(C)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O9S/c1-6(16(17,18)28(22,23)24)26-9(19)5-25-12-8-4-7-10(11(8)15(2,3)21)14(20)27-13(7)12/h6-8,10-13,21H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyZVGJEINNVASOMW-UHFFFAOYSA-N
MW428.41 g/mol
LogP0.36
Rot. Bonds7

About 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 163709312) has the molecular formula C16H22F2O9S and a molecular weight of 428.41 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
PubChem CID163709312
Molecular FormulaC16H22F2O9S
Molecular Weight428.41 g/mol
Exact Mass428.10
IUPAC Name1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COC1C2CC3C1OC(=O)C3C2C(C)(C)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O9S/c1-6(16(17,18)28(22,23)24)26-9(19)5-25-12-8-4-7-10(11(8)15(2,3)21)14(20)27-13(7)12/h6-8,10-13,21H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyZVGJEINNVASOMW-UHFFFAOYSA-N
XLogP0.36
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic 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-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid (CID 163709312) is 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid is CC(OC(=O)COC1C2CC3C1OC(=O)C3C2C(C)(C)O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is ZVGJEINNVASOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O9S/c1-6(16(17,18)28(22,23)24)26-9(19)5-25-12-8-4-7-10(11(8)15(2,3)21)14(20)27-13(7)12/h6-8,10-13,21H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 428.41 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 163709312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).