11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C12H9F3N2O7S — CID 87714945

IUPAC11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2O
InChIInChI=1S/C12H9F3N2O7S/c13-12(14,15)25(22,23)24-7-3-1-2-5-8(7)6-4-16(9(5)10(18)19)11(20)17(6)21/h1-3,6,9,21H,4H2,(H,18,19)
InChIKeyWFZCSEGHPGUDEC-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.22
Rot. Bonds3

About 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 87714945) has the molecular formula C12H9F3N2O7S and a molecular weight of 382.27 g/mol. Its IUPAC name is 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID87714945
Molecular FormulaC12H9F3N2O7S
Molecular Weight382.27 g/mol
Exact Mass382.01
IUPAC Name11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2O
InChIInChI=1S/C12H9F3N2O7S/c13-12(14,15)25(22,23)24-7-3-1-2-5-8(7)6-4-16(9(5)10(18)19)11(20)17(6)21/h1-3,6,9,21H,4H2,(H,18,19)
InChIKeyWFZCSEGHPGUDEC-UHFFFAOYSA-N
XLogP1.22
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 87714945) is 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is O=C(O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2O.
What is the InChIKey of 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is WFZCSEGHPGUDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O7S/c13-12(14,15)25(22,23)24-7-3-1-2-5-8(7)6-4-16(9(5)10(18)19)11(20)17(6)21/h1-3,6,9,21H,4H2,(H,18,19).
What are the key properties of 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 382.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-10-oxo-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 87714945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).