8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione

C9H6F3NO5S — CID 163729096

IUPAC8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione
SMILESO=C1C2C3C=CC3C2C(=O)[N+]1([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)19(17,18)13(16)7(14)5-3-1-2-4(3)6(5)8(13)15/h1-6H
InChIKeyKYBNIRIPSZWZNK-UHFFFAOYSA-N
MW297.21 g/mol
LogP0.27
Rot. Bonds1

About 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione

8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione (PubChem CID 163729096) has the molecular formula C9H6F3NO5S and a molecular weight of 297.21 g/mol. Its IUPAC name is 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione.

Molecular Properties

Compound Name8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione
PubChem CID163729096
Molecular FormulaC9H6F3NO5S
Molecular Weight297.21 g/mol
Exact Mass296.99
IUPAC Name8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione
SMILESO=C1C2C3C=CC3C2C(=O)[N+]1([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)19(17,18)13(16)7(14)5-3-1-2-4(3)6(5)8(13)15/h1-6H
InChIKeyKYBNIRIPSZWZNK-UHFFFAOYSA-N
XLogP0.27
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethylsulfonyl)phenol
CID 14857426
pyrazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 139235356
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
ethane;trifluoromethylsulfonylbenzene
CID 144556552
6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87942966
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
potassium 1,1,2,2,2-pentafluoroethanesulfonate
CID 23666373
1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
CID 23533129
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250

Frequently Asked Questions

What is the IUPAC name of 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione?
The IUPAC name of 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione (CID 163729096) is 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione.
What is the SMILES notation for 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione?
The canonical SMILES for 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione is O=C1C2C3C=CC3C2C(=O)[N+]1([O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione?
The InChIKey is KYBNIRIPSZWZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5S/c10-9(11,12)19(17,18)13(16)7(14)5-3-1-2-4(3)6(5)8(13)15/h1-6H.
What are the key properties of 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione?
8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione has a molecular weight of 297.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxido-8-(trifluoromethylsulfonyl)-8-azoniatricyclo[4.3.0.02,5]non-3-ene-7,9-dione is sourced from PubChem (CID 163729096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).