1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid

C11H14F2O8S2 — CID 89000358

IUPAC1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid
SMILESCC12OS(=O)(=O)C3CC(CC31)C2COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F2O8S2/c1-10-6-2-5(3-8(6)22(15,16)21-10)7(10)4-20-9(14)11(12,13)23(17,18)19/h5-8H,2-4H2,1H3,(H,17,18,19)
InChIKeyGNDKDIIKNBVHLW-UHFFFAOYSA-N
MW376.36 g/mol
LogP0.15
Rot. Bonds4

About 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 89000358) has the molecular formula C11H14F2O8S2 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid
PubChem CID89000358
Molecular FormulaC11H14F2O8S2
Molecular Weight376.36 g/mol
Exact Mass376.01
IUPAC Name1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid
SMILESCC12OS(=O)(=O)C3CC(CC31)C2COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F2O8S2/c1-10-6-2-5(3-8(6)22(15,16)21-10)7(10)4-20-9(14)11(12,13)23(17,18)19/h5-8H,2-4H2,1H3,(H,17,18,19)
InChIKeyGNDKDIIKNBVHLW-UHFFFAOYSA-N
XLogP0.15
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 50.15
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 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid (CID 89000358) is 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid is CC12OS(=O)(=O)C3CC(CC31)C2COC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is GNDKDIIKNBVHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O8S2/c1-10-6-2-5(3-8(6)22(15,16)21-10)7(10)4-20-9(14)11(12,13)23(17,18)19/h5-8H,2-4H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 376.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89000358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).