(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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Related Compounds

[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
CID 147279326
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 87734779
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68547703
(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
CID 2805966
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401

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).