2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C13H19F3O3S — CID 89136691

IUPAC2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)C3CC1(C(F)(F)F)C(C)(C)C2(C)OS3(=O)=O
InChIInChI=1S/C13H19F3O3S/c1-7-10(4)8-6-12(7,13(14,15)16)9(2,3)11(10,5)19-20(8,17)18/h7-8H,6H2,1-5H3
InChIKeyLBRWHUQKHNYBKZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.11
Rot. Bonds

About 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 89136691) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID89136691
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)C3CC1(C(F)(F)F)C(C)(C)C2(C)OS3(=O)=O
InChIInChI=1S/C13H19F3O3S/c1-7-10(4)8-6-12(7,13(14,15)16)9(2,3)11(10,5)19-20(8,17)18/h7-8H,6H2,1-5H3
InChIKeyLBRWHUQKHNYBKZ-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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 89136691) is 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2(C)C3CC1(C(F)(F)F)C(C)(C)C2(C)OS3(=O)=O.
What is the InChIKey of 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is LBRWHUQKHNYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S/c1-7-10(4)8-6-12(7,13(14,15)16)9(2,3)11(10,5)19-20(8,17)18/h7-8H,6H2,1-5H3.
What are the key properties of 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2,2,3,7,8-pentamethyl-1-(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 2,2,3,7,8-pentamethyl-1-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 89136691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).