1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene

C16H17FO3S — CID 57189156

IUPAC1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene
SMILESCOCCS(=O)(=O)c1ccc(-c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C16H17FO3S/c1-12-11-14(5-8-16(12)17)13-3-6-15(7-4-13)21(18,19)10-9-20-2/h3-8,11H,9-10H2,1-2H3
InChIKeyWUOPGMNDFDAHMN-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.22
Rot. Bonds5

About 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene

1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene (PubChem CID 57189156) has the molecular formula C16H17FO3S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene
PubChem CID57189156
Molecular FormulaC16H17FO3S
Molecular Weight308.37 g/mol
Exact Mass308.09
IUPAC Name1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene
SMILESCOCCS(=O)(=O)c1ccc(-c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C16H17FO3S/c1-12-11-14(5-8-16(12)17)13-3-6-15(7-4-13)21(18,19)10-9-20-2/h3-8,11H,9-10H2,1-2H3
InChIKeyWUOPGMNDFDAHMN-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

SC-57666
CID 443373
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Di-2,4-xylyl sulfone
CID 78859
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
1,2-Difluoro-4-(3,4-dimethylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10595453
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
1,2-Difluoro-4-(4-fluoro-3-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10809519
4-[2-[3-(Trifluoromethyl)-4-fluorophenyl]-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10786241
p,p'-Dicumylsulfone
CID 93843

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene?
The IUPAC name of 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene (CID 57189156) is 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene.
What is the SMILES notation for 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene?
The canonical SMILES for 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene is COCCS(=O)(=O)c1ccc(-c2ccc(F)c(C)c2)cc1.
What is the InChIKey of 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene?
The InChIKey is WUOPGMNDFDAHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3S/c1-12-11-14(5-8-16(12)17)13-3-6-15(7-4-13)21(18,19)10-9-20-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene?
1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene has a molecular weight of 308.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene is sourced from PubChem (CID 57189156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).