1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid

C12H12F2O10S — CID 58091928

IUPAC1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3O2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H12F2O10S/c13-12(14,25(18,19)20)3-22-6(15)2-21-10(16)7-4-1-5-9(23-4)8(7)11(17)24-5/h4-5,7-9H,1-3H2,(H,18,19,20)
InChIKeyYFWDBRKBWCAURV-UHFFFAOYSA-N
MW386.28 g/mol
LogP-1.12
Rot. Bonds6

About 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid (PubChem CID 58091928) has the molecular formula C12H12F2O10S and a molecular weight of 386.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
PubChem CID58091928
Molecular FormulaC12H12F2O10S
Molecular Weight386.28 g/mol
Exact Mass386.01
IUPAC Name1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3O2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H12F2O10S/c13-12(14,25(18,19)20)3-22-6(15)2-21-10(16)7-4-1-5-9(23-4)8(7)11(17)24-5/h4-5,7-9H,1-3H2,(H,18,19,20)
InChIKeyYFWDBRKBWCAURV-UHFFFAOYSA-N
XLogP-1.12
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid (CID 58091928) is 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid is O=C(COC(=O)C1C2CC3OC(=O)C1C3O2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
The InChIKey is YFWDBRKBWCAURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O10S/c13-12(14,25(18,19)20)3-22-6(15)2-21-10(16)7-4-1-5-9(23-4)8(7)11(17)24-5/h4-5,7-9H,1-3H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid has a molecular weight of 386.28 g/mol, XLogP of -1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).