1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene

C17H17F3O3S — CID 57296968

IUPAC1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
SMILESCOCCS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(C)cc1
InChIInChI=1S/C17H17F3O3S/c1-12-3-5-13(6-4-12)15-11-14(17(18,19)20)7-8-16(15)24(21,22)10-9-23-2/h3-8,11H,9-10H2,1-2H3
InChIKeyUNDVPPCAAXKWBK-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.10
Rot. Bonds5

About 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene

1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene (PubChem CID 57296968) has the molecular formula C17H17F3O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
PubChem CID57296968
Molecular FormulaC17H17F3O3S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC Name1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
SMILESCOCCS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(C)cc1
InChIInChI=1S/C17H17F3O3S/c1-12-3-5-13(6-4-12)15-11-14(17(18,19)20)7-8-16(15)24(21,22)10-9-23-2/h3-8,11H,9-10H2,1-2H3
InChIKeyUNDVPPCAAXKWBK-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
4-[2-[3-(Trifluoromethyl)-4-fluorophenyl]-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10786241
3-Fluoro-4''-(methylsulfonyl)-4-(trifluoromethyl)biphenyl
CID 44590512
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
4''-(Ethylsulfonyl)-3-fluoro-4-(trifluoromethyl)biphenyl
CID 44590513
1,3,5-Trimethyl-2-(4-Pentyl-Benzenesulfonyl)-Benzene
CID 71561952
(1R)-1beta-Tosyl-2alpha-[4-(trifluoromethyl)phenyl]cyclopropane
CID 24866241
1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene
CID 102142687
1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
CID 102600138

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene (CID 57296968) is 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene is COCCS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(C)cc1.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene?
The InChIKey is UNDVPPCAAXKWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3S/c1-12-3-5-13(6-4-12)15-11-14(17(18,19)20)7-8-16(15)24(21,22)10-9-23-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene?
1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene has a molecular weight of 358.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-2-(4-methylphenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 57296968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).