9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C8H9F3O3S — CID 140655036

IUPAC9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2CC3CC2C1C3C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)6-3-1-4-5(2-3)14-15(12,13)7(4)6/h3-7H,1-2H2
InChIKeyJXNOVGDURHJWDJ-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.30
Rot. Bonds

About 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 140655036) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID140655036
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Name9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESO=S1(=O)OC2CC3CC2C1C3C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)6-3-1-4-5(2-3)14-15(12,13)7(4)6/h3-7H,1-2H2
InChIKeyJXNOVGDURHJWDJ-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
2-Methyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215522
6-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 88908362
9-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89041260
2,2,3,7,8-Pentamethyl-1-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89136691
5,5-Dioxo-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-ol
CID 90266514
6-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 117986167
(9-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) N-(trifluoromethylsulfonyl)sulfamate
CID 122661175
1,2,2,7,8-Pentamethyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 134192903
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750759
2-Iodo-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 147890055
(9Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carboximidate
CID 155621519

Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 140655036) is 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is O=S1(=O)OC2CC3CC2C1C3C(F)(F)F.
What is the InChIKey of 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is JXNOVGDURHJWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c9-8(10,11)6-3-1-4-5(2-3)14-15(12,13)7(4)6/h3-7H,1-2H2.
What are the key properties of 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 242.22 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 140655036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).