2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid

C9H12F2O6S2 — CID 118213392

IUPAC2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
SMILESO=S(O)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C9H12F2O6S2/c10-9(11,18(12)13)3-16-7-4-1-5-6(2-4)19(14,15)17-8(5)7/h4-8H,1-3H2,(H,12,13)
InChIKeyFUYVLVDYXQOTTJ-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.32
Rot. Bonds4

About 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid

2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid (PubChem CID 118213392) has the molecular formula C9H12F2O6S2 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid.

Molecular Properties

Compound Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
PubChem CID118213392
Molecular FormulaC9H12F2O6S2
Molecular Weight318.32 g/mol
Exact Mass318.00
IUPAC Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
SMILESO=S(O)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C9H12F2O6S2/c10-9(11,18(12)13)3-16-7-4-1-5-6(2-4)19(14,15)17-8(5)7/h4-8H,1-3H2,(H,12,13)
InChIKeyFUYVLVDYXQOTTJ-UHFFFAOYSA-N
XLogP0.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid?
The IUPAC name of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid (CID 118213392) is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid.
What is the SMILES notation for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid?
The canonical SMILES for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid is O=S(O)C(F)(F)COC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid?
The InChIKey is FUYVLVDYXQOTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O6S2/c10-9(11,18(12)13)3-16-7-4-1-5-6(2-4)19(14,15)17-8(5)7/h4-8H,1-3H2,(H,12,13).
What are the key properties of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid?
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid has a molecular weight of 318.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid is sourced from PubChem (CID 118213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).