1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C13H19F3O3S — CID 134192903

IUPAC1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3(C(F)(F)F)C1(C)C(OS3(=O)=O)C2(C)C
InChIInChI=1S/C13H19F3O3S/c1-7-10(4)6-12(13(14,15)16)11(7,5)8(9(10,2)3)19-20(12,17)18/h7-8H,6H2,1-5H3
InChIKeyWEIZKYSKDCBAPK-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.11
Rot. Bonds

About 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 134192903) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID134192903
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3(C(F)(F)F)C1(C)C(OS3(=O)=O)C2(C)C
InChIInChI=1S/C13H19F3O3S/c1-7-10(4)6-12(13(14,15)16)11(7,5)8(9(10,2)3)19-20(12,17)18/h7-8H,6H2,1-5H3
InChIKeyWEIZKYSKDCBAPK-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.11
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
1,2,2,3,7,8-Hexamethyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59611874
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
6-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 117986167
(1-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
CID 118068771
9-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655036
2-Iodo-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 147890055
2-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 169827679
3-(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
CID 172525645

Frequently Asked Questions

What is the IUPAC name of 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 134192903) is 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2(C)CC3(C(F)(F)F)C1(C)C(OS3(=O)=O)C2(C)C.
What is the InChIKey of 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is WEIZKYSKDCBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S/c1-7-10(4)6-12(13(14,15)16)11(7,5)8(9(10,2)3)19-20(12,17)18/h7-8H,6H2,1-5H3.
What are the key properties of 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 312.35 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,7,8-pentamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 134192903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).