4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane

C14H19FO3S — CID 90077814

IUPAC4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane
SMILESCc1ccc(S(=O)(=O)CCC2(F)CCOCC2)cc1
InChIInChI=1S/C14H19FO3S/c1-12-2-4-13(5-3-12)19(16,17)11-8-14(15)6-9-18-10-7-14/h2-5H,6-11H2,1H3
InChIKeyUZDFDPXXGDWQFU-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.68
Rot. Bonds4

About 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane

4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane (PubChem CID 90077814) has the molecular formula C14H19FO3S and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane.

Molecular Properties

Compound Name4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane
PubChem CID90077814
Molecular FormulaC14H19FO3S
Molecular Weight286.37 g/mol
Exact Mass286.10
IUPAC Name4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane
SMILESCc1ccc(S(=O)(=O)CCC2(F)CCOCC2)cc1
InChIInChI=1S/C14H19FO3S/c1-12-2-4-13(5-3-12)19(16,17)11-8-14(15)6-9-18-10-7-14/h2-5H,6-11H2,1H3
InChIKeyUZDFDPXXGDWQFU-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane?
The IUPAC name of 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane (CID 90077814) is 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane.
What is the SMILES notation for 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane?
The canonical SMILES for 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane is Cc1ccc(S(=O)(=O)CCC2(F)CCOCC2)cc1.
What is the InChIKey of 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane?
The InChIKey is UZDFDPXXGDWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3S/c1-12-2-4-13(5-3-12)19(16,17)11-8-14(15)6-9-18-10-7-14/h2-5H,6-11H2,1H3.
What are the key properties of 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane?
4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane has a molecular weight of 286.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane is sourced from PubChem (CID 90077814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).