(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate

C16H12F3NO6S — CID 141235202

IUPAC(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1OS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO6S/c17-16(18,19)10-3-5-11(6-4-10)25-27(23,24)26-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-13H,7H2
InChIKeyPZYGLHRXNHXBTH-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.07
Rot. Bonds4

About (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate

(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate (PubChem CID 141235202) has the molecular formula C16H12F3NO6S and a molecular weight of 403.33 g/mol. Its IUPAC name is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate.

Molecular Properties

Compound Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
PubChem CID141235202
Molecular FormulaC16H12F3NO6S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1OS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO6S/c17-16(18,19)10-3-5-11(6-4-10)25-27(23,24)26-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-13H,7H2
InChIKeyPZYGLHRXNHXBTH-UHFFFAOYSA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate?
The IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate (CID 141235202) is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate.
What is the SMILES notation for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate?
The canonical SMILES for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate is O=C1C2C3C=CC(C3)C2C(=O)N1OS(=O)(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate?
The InChIKey is PZYGLHRXNHXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S/c17-16(18,19)10-3-5-11(6-4-10)25-27(23,24)26-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-13H,7H2.
What are the key properties of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate?
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate has a molecular weight of 403.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate is sourced from PubChem (CID 141235202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).