3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate

C11H15F2O6S2- — CID 172525645

IUPAC3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
SMILESCC(CC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O6S2/c1-5(11(12,13)21(16,17)18)2-7-6-3-8-9(4-6)20(14,15)19-10(7)8/h5-10H,2-4H2,1H3,(H,16,17,18)/p-1
InChIKeyYBCMWJKHXJIHFJ-UHFFFAOYSA-M
MW345.37 g/mol
LogP0.90
Rot. Bonds4

About 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate

3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate (PubChem CID 172525645) has the molecular formula C11H15F2O6S2- and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
PubChem CID172525645
Molecular FormulaC11H15F2O6S2-
Molecular Weight345.37 g/mol
Exact Mass345.03
IUPAC Name3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
SMILESCC(CC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O6S2/c1-5(11(12,13)21(16,17)18)2-7-6-3-8-9(4-6)20(14,15)19-10(7)8/h5-10H,2-4H2,1H3,(H,16,17,18)/p-1
InChIKeyYBCMWJKHXJIHFJ-UHFFFAOYSA-M
XLogP0.90
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate with MolForge

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Related Compounds

2-Methyl-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
2-Methyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215522
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623124
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623125
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623180
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623181
(3-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623369
6-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 88908362
2-[(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89000355
1,1-Difluoro-2-[(9-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]-2-oxoethanesulfonic acid
CID 89000359
9-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89041260
2,2,3,7,8-Pentamethyl-1-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89136691

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate?
The IUPAC name of 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate (CID 172525645) is 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate.
What is the SMILES notation for 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate?
The canonical SMILES for 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate is CC(CC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate?
The InChIKey is YBCMWJKHXJIHFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F2O6S2/c1-5(11(12,13)21(16,17)18)2-7-6-3-8-9(4-6)20(14,15)19-10(7)8/h5-10H,2-4H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate?
3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate has a molecular weight of 345.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate is sourced from PubChem (CID 172525645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).