1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid

C9H8F2O7S — CID 131970481

IUPAC1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)O)C3CC1C2O3
InChIInChI=1S/C9H8F2O7S/c10-9(11,19(14)15)8(13)18-5-3-1-2-4(16-3)6(5)17-7(2)12/h2-6H,1H2,(H,14,15)
InChIKeyDZADKZMBEPVCKG-UHFFFAOYSA-N
MW298.22 g/mol
LogP-0.57
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid

1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid (PubChem CID 131970481) has the molecular formula C9H8F2O7S and a molecular weight of 298.22 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
PubChem CID131970481
Molecular FormulaC9H8F2O7S
Molecular Weight298.22 g/mol
Exact Mass298.00
IUPAC Name1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)O)C3CC1C2O3
InChIInChI=1S/C9H8F2O7S/c10-9(11,19(14)15)8(13)18-5-3-1-2-4(16-3)6(5)17-7(2)12/h2-6H,1H2,(H,14,15)
InChIKeyDZADKZMBEPVCKG-UHFFFAOYSA-N
XLogP-0.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid (CID 131970481) is 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid is O=C1OC2C(OC(=O)C(F)(F)S(=O)O)C3CC1C2O3.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid?
The InChIKey is DZADKZMBEPVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O7S/c10-9(11,19(14)15)8(13)18-5-3-1-2-4(16-3)6(5)17-7(2)12/h2-6H,1H2,(H,14,15).
What are the key properties of 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid?
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid has a molecular weight of 298.22 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid is sourced from PubChem (CID 131970481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).