1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene

C16H15F3O4S — CID 47502526

IUPAC1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-11(12-3-5-14(6-4-12)23-16(17,18)19)22-13-7-9-15(10-8-13)24(2,20)21/h3-11H,1-2H3
InChIKeySHZWIZXBSLQLOC-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.13
Rot. Bonds5

About 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene

1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene (PubChem CID 47502526) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
PubChem CID47502526
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-11(12-3-5-14(6-4-12)23-16(17,18)19)22-13-7-9-15(10-8-13)24(2,20)21/h3-11H,1-2H3
InChIKeySHZWIZXBSLQLOC-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzene
CID 122600808
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
CID 175601991
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 19355318
5-methylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]aniline
CID 167530156
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene (CID 47502526) is 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene is CC(Oc1ccc(S(C)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene?
The InChIKey is SHZWIZXBSLQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-11(12-3-5-14(6-4-12)23-16(17,18)19)22-13-7-9-15(10-8-13)24(2,20)21/h3-11H,1-2H3.
What are the key properties of 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene?
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene has a molecular weight of 360.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 47502526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).