5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide

C20H19F3O4S — CID 25257893

IUPAC5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-28(24,25)27-19)26-13-16-8-10-17(11-9-16)20(21,22)23/h3-11,14H,2,12-13H2,1H3
InChIKeyMYIJVJKPPGVOFD-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.81
Rot. Bonds6

About 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide (PubChem CID 25257893) has the molecular formula C20H19F3O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
PubChem CID25257893
Molecular FormulaC20H19F3O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-28(24,25)27-19)26-13-16-8-10-17(11-9-16)20(21,22)23/h3-11,14H,2,12-13H2,1H3
InChIKeyMYIJVJKPPGVOFD-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide with MolForge

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Related Compounds

US9771320, Example 49
CID 118220789
US9771320, Example 50
CID 118220747
5-Benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
CID 25257206
5-Benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
CID 25257207
5-Benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
CID 25257437
5-Benzyl-5-ethyl-4-(p-tolylmethoxy)oxathiole 2,2-dioxide
CID 25257439
5-Benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257440
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
CID 25257676
5-Benzyl-4-(cyclohexylmethoxy)-5-ethyl-oxathiole 2,2-dioxide
CID 25257679
5-Benzyl-5-ethyl-4-phenethyloxy-oxathiole 2,2-dioxide
CID 25257680
5-Benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
CID 25257681
5-Benzyl-4-benzyloxy-5-ethyl-oxathiole 2,2-dioxide
CID 25258113

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide (CID 25257893) is 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide?
The InChIKey is MYIJVJKPPGVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-28(24,25)27-19)26-13-16-8-10-17(11-9-16)20(21,22)23/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide has a molecular weight of 412.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide is sourced from PubChem (CID 25257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).