1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid

C13H14F2O9S — CID 58091905

IUPAC1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O9S/c14-13(15,25(19,20)21)4-23-8(16)3-22-11(17)9-5-1-6-7(2-5)24-12(18)10(6)9/h5-7,9-10H,1-4H2,(H,19,20,21)
InChIKeyXBRUFCCZCGIHTC-UHFFFAOYSA-N
MW384.31 g/mol
LogP-0.25
Rot. Bonds6

About 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid (PubChem CID 58091905) has the molecular formula C13H14F2O9S and a molecular weight of 384.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
PubChem CID58091905
Molecular FormulaC13H14F2O9S
Molecular Weight384.31 g/mol
Exact Mass384.03
IUPAC Name1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O9S/c14-13(15,25(19,20)21)4-23-8(16)3-22-11(17)9-5-1-6-7(2-5)24-12(18)10(6)9/h5-7,9-10H,1-4H2,(H,19,20,21)
InChIKeyXBRUFCCZCGIHTC-UHFFFAOYSA-N
XLogP-0.25
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid (CID 58091905) is 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid is O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The InChIKey is XBRUFCCZCGIHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O9S/c14-13(15,25(19,20)21)4-23-8(16)3-22-11(17)9-5-1-6-7(2-5)24-12(18)10(6)9/h5-7,9-10H,1-4H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid has a molecular weight of 384.31 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).