(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate

C9H7F3NO6S- — CID 155621477

IUPAC(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESO=C1OC2CC3OC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO6S/c10-9(11,12)20(16,17)13-7(14)4-2-1-3-6(18-2)5(4)8(15)19-3/h2-6H,1H2,(H,13,14)/p-1
InChIKeyDHEYBFZXACMYQY-UHFFFAOYSA-M
MW314.22 g/mol
LogP-1.08
Rot. Bonds2

About (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate

(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate (PubChem CID 155621477) has the molecular formula C9H7F3NO6S- and a molecular weight of 314.22 g/mol. Its IUPAC name is (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate.

Molecular Properties

Compound Name(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
PubChem CID155621477
Molecular FormulaC9H7F3NO6S-
Molecular Weight314.22 g/mol
Exact Mass314.00
IUPAC Name(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESO=C1OC2CC3OC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO6S/c10-9(11,12)20(16,17)13-7(14)4-2-1-3-6(18-2)5(4)8(15)19-3/h2-6H,1H2,(H,13,14)/p-1
InChIKeyDHEYBFZXACMYQY-UHFFFAOYSA-M
XLogP-1.08
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118258857
3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58100667
(Z)-N-(trifluoromethylsulfonyl)cyclododecanecarboximidate
CID 155621363
(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate
CID 164777427
(1E)-N-(trifluoromethylsulfonyl)ethanimidate
CID 20807114
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate
CID 59386224
2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075
(1Z)-N-(trifluoromethylsulfonyl)-3-trimethylsilylpropanimidate
CID 155621370
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(2-carboxycyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(cyclopentanecarbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxocyclohexanecarbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
CID 159877321
(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287495
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455

Frequently Asked Questions

What is the IUPAC name of (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The IUPAC name of (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate (CID 155621477) is (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate.
What is the SMILES notation for (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The canonical SMILES for (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate is O=C1OC2CC3OC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F.
What is the InChIKey of (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The InChIKey is DHEYBFZXACMYQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3NO6S/c10-9(11,12)20(16,17)13-7(14)4-2-1-3-6(18-2)5(4)8(15)19-3/h2-6H,1H2,(H,13,14)/p-1.
What are the key properties of (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate has a molecular weight of 314.22 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate is sourced from PubChem (CID 155621477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).