11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

C15H11F3O8S — CID 22392720

IUPAC11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESO=C1CC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C15H11F3O8S/c16-15(17,18)27(24,25)26-5-1-2-6-7(3-5)10-9(19)4-8(6)11(13(20)21)12(10)14(22)23/h1-3,8,10-12H,4H2,(H,20,21)(H,22,23)
InChIKeyJDWQIMUPBOLXDO-UHFFFAOYSA-N
MW408.31 g/mol
LogP1.47
Rot. Bonds4

About 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (PubChem CID 22392720) has the molecular formula C15H11F3O8S and a molecular weight of 408.31 g/mol. Its IUPAC name is 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
PubChem CID22392720
Molecular FormulaC15H11F3O8S
Molecular Weight408.31 g/mol
Exact Mass408.01
IUPAC Name11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESO=C1CC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C15H11F3O8S/c16-15(17,18)27(24,25)26-5-1-2-6-7(3-5)10-9(19)4-8(6)11(13(20)21)12(10)14(22)23/h1-3,8,10-12H,4H2,(H,20,21)(H,22,23)
InChIKeyJDWQIMUPBOLXDO-UHFFFAOYSA-N
XLogP1.47
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 102149861
6-(Trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 20632180
2-[3-(Trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid
CID 21114513
2-[6-(Trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 22118647
(9-Hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate
CID 88946443
(10-Hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate
CID 88946444
2-[2-Ethyl-1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 89239977
2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 89256204
2-[1-Oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 89256211
5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 91263143
2-[6-(Trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 135379279

Frequently Asked Questions

What is the IUPAC name of 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The IUPAC name of 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (CID 22392720) is 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.
What is the SMILES notation for 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The canonical SMILES for 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is O=C1CC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The InChIKey is JDWQIMUPBOLXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O8S/c16-15(17,18)27(24,25)26-5-1-2-6-7(3-5)10-9(19)4-8(6)11(13(20)21)12(10)14(22)23/h1-3,8,10-12H,4H2,(H,20,21)(H,22,23).
What are the key properties of 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid has a molecular weight of 408.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is sourced from PubChem (CID 22392720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).