4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid

C19H22F2O9S2 — CID 118039474

IUPAC4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid
SMILESO=C(CCC(F)(F)S(=O)(=O)O)C1C2C=CC(C2)C1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H22F2O9S2/c20-19(21,32(26,27)28)4-3-12(22)14-8-1-2-9(5-8)15(14)18(23)29-16-10-6-11-13(7-10)31(24,25)30-17(11)16/h1-2,8-11,13-17H,3-7H2,(H,26,27,28)
InChIKeyXAGDJGQKWAAHRU-UHFFFAOYSA-N
MW496.51 g/mol
LogP1.30
Rot. Bonds7

About 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid

4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid (PubChem CID 118039474) has the molecular formula C19H22F2O9S2 and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid
PubChem CID118039474
Molecular FormulaC19H22F2O9S2
Molecular Weight496.51 g/mol
Exact Mass496.07
IUPAC Name4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid
SMILESO=C(CCC(F)(F)S(=O)(=O)O)C1C2C=CC(C2)C1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H22F2O9S2/c20-19(21,32(26,27)28)4-3-12(22)14-8-1-2-9(5-8)15(14)18(23)29-16-10-6-11-13(7-10)31(24,25)30-17(11)16/h1-2,8-11,13-17H,3-7H2,(H,26,27,28)
InChIKeyXAGDJGQKWAAHRU-UHFFFAOYSA-N
XLogP1.30
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid with MolForge

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Related Compounds

2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
CID 159607376
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-amino-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 153210774
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 164747420
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
CID 158332809
CID 158332809
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22172266

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid (CID 118039474) is 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid is O=C(CCC(F)(F)S(=O)(=O)O)C1C2C=CC(C2)C1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid?
The InChIKey is XAGDJGQKWAAHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O9S2/c20-19(21,32(26,27)28)4-3-12(22)14-8-1-2-9(5-8)15(14)18(23)29-16-10-6-11-13(7-10)31(24,25)30-17(11)16/h1-2,8-11,13-17H,3-7H2,(H,26,27,28).
What are the key properties of 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid?
4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid has a molecular weight of 496.51 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 118039474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).