(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate

C10H10F3NO7S — CID 173129515

IUPAC(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO7S/c11-10(12,13)22(19,20)21-14-8(17)4-2-1-3(5(4)9(14)18)7(16)6(2)15/h2-7,15-16H,1H2
InChIKeyCZRLHMNENZNZKZ-UHFFFAOYSA-N
MW345.25 g/mol
LogP-1.26
Rot. Bonds2

About (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate

(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate (PubChem CID 173129515) has the molecular formula C10H10F3NO7S and a molecular weight of 345.25 g/mol. Its IUPAC name is (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate
PubChem CID173129515
Molecular FormulaC10H10F3NO7S
Molecular Weight345.25 g/mol
Exact Mass345.01
IUPAC Name(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO7S/c11-10(12,13)22(19,20)21-14-8(17)4-2-1-3(5(4)9(14)18)7(16)6(2)15/h2-7,15-16H,1H2
InChIKeyCZRLHMNENZNZKZ-UHFFFAOYSA-N
XLogP-1.26
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate?
The IUPAC name of (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate (CID 173129515) is (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate is O=C1C2C3CC(C(O)C3O)C2C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate?
The InChIKey is CZRLHMNENZNZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO7S/c11-10(12,13)22(19,20)21-14-8(17)4-2-1-3(5(4)9(14)18)7(16)6(2)15/h2-7,15-16H,1H2.
What are the key properties of (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate?
(8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate has a molecular weight of 345.25 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 173129515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).