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

C19H19FO4S — CID 25257437

IUPAC5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C19H19FO4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-25(21,22)24-19)23-13-16-8-10-17(20)11-9-16/h3-11,14H,2,12-13H2,1H3
InChIKeyCCCIBBNPMNYTBS-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.94
Rot. Bonds6

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

5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide (PubChem CID 25257437) has the molecular formula C19H19FO4S and a molecular weight of 362.42 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
PubChem CID25257437
Molecular FormulaC19H19FO4S
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Name5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1
InChIInChI=1S/C19H19FO4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-25(21,22)24-19)23-13-16-8-10-17(20)11-9-16/h3-11,14H,2,12-13H2,1H3
InChIKeyCCCIBBNPMNYTBS-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide (CID 25257437) is 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide?
The InChIKey is CCCIBBNPMNYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4S/c1-2-19(12-15-6-4-3-5-7-15)18(14-25(21,22)24-19)23-13-16-8-10-17(20)11-9-16/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide has a molecular weight of 362.42 g/mol, XLogP of 3.94, 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-fluorophenyl)methoxy]oxathiole 2,2-dioxide is sourced from PubChem (CID 25257437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).