2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C10H12F2O8S2 — CID 89000355

IUPAC2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O8S2/c11-10(12,22(16,17)18)9(13)19-3-6-4-1-5-7(2-4)21(14,15)20-8(5)6/h4-8H,1-3H2,(H,16,17,18)
InChIKeyLFQHXCJRQNQGRF-UHFFFAOYSA-N
MW362.33 g/mol
LogP-0.24
Rot. Bonds4

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

2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89000355) has the molecular formula C10H12F2O8S2 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89000355
Molecular FormulaC10H12F2O8S2
Molecular Weight362.33 g/mol
Exact Mass361.99
IUPAC Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O8S2/c11-10(12,22(16,17)18)9(13)19-3-6-4-1-5-7(2-4)21(14,15)20-8(5)6/h4-8H,1-3H2,(H,16,17,18)
InChIKeyLFQHXCJRQNQGRF-UHFFFAOYSA-N
XLogP-0.24
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89000355) is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is LFQHXCJRQNQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O8S2/c11-10(12,22(16,17)18)9(13)19-3-6-4-1-5-7(2-4)21(14,15)20-8(5)6/h4-8H,1-3H2,(H,16,17,18).
What are the key properties of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 362.33 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89000355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).