(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate

C9H9F3NO6S2- — CID 155621519

IUPAC(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESO=S1(=O)OC2CC3CC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)21(17,18)13-8(14)6-3-1-4-5(2-3)19-20(15,16)7(4)6/h3-7H,1-2H2,(H,13,14)/p-1
InChIKeyFNCQZKMNAOEHPK-UHFFFAOYSA-M
MW348.30 g/mol
LogP-0.65
Rot. Bonds2

About (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate

(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate (PubChem CID 155621519) has the molecular formula C9H9F3NO6S2- and a molecular weight of 348.30 g/mol. Its IUPAC name is (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate.

Molecular Properties

Compound Name(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate
PubChem CID155621519
Molecular FormulaC9H9F3NO6S2-
Molecular Weight348.30 g/mol
Exact Mass347.98
IUPAC Name(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESO=S1(=O)OC2CC3CC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)21(17,18)13-8(14)6-3-1-4-5(2-3)19-20(15,16)7(4)6/h3-7H,1-2H2,(H,13,14)/p-1
InChIKeyFNCQZKMNAOEHPK-UHFFFAOYSA-M
XLogP-0.65
TPSA112.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-0.65
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

9-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655036
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750759

Frequently Asked Questions

What is the IUPAC name of (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The IUPAC name of (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate (CID 155621519) is (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate.
What is the SMILES notation for (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The canonical SMILES for (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate is O=S1(=O)OC2CC3CC2C1C3/C([O-])=N/S(=O)(=O)C(F)(F)F.
What is the InChIKey of (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The InChIKey is FNCQZKMNAOEHPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F3NO6S2/c10-9(11,12)21(17,18)13-8(14)6-3-1-4-5(2-3)19-20(15,16)7(4)6/h3-7H,1-2H2,(H,13,14)/p-1.
What are the key properties of (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate?
(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate has a molecular weight of 348.30 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate is sourced from PubChem (CID 155621519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).