2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene

C21H17F3O3S — CID 16754445

IUPAC2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
SMILESCOc1cccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H17F3O3S/c1-27-17-5-3-4-15(12-17)20-13-16(21(22,23)24)8-11-19(20)14-6-9-18(10-7-14)28(2,25)26/h3-13H,1-2H3
InChIKeyHICZWUFFBHHVRD-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.45
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene

2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene (PubChem CID 16754445) has the molecular formula C21H17F3O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
PubChem CID16754445
Molecular FormulaC21H17F3O3S
Molecular Weight406.43 g/mol
Exact Mass406.09
IUPAC Name2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
SMILESCOc1cccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H17F3O3S/c1-27-17-5-3-4-15(12-17)20-13-16(21(22,23)24)8-11-19(20)14-6-9-18(10-7-14)28(2,25)26/h3-13H,1-2H3
InChIKeyHICZWUFFBHHVRD-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
CID 16754440
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649070
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
2-(4-methoxyphenyl)-5-(trifluoromethyl)phenol
CID 146557266
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
CID 174583563
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 141217433

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene (CID 16754445) is 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene is COc1cccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene?
The InChIKey is HICZWUFFBHHVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3S/c1-27-17-5-3-4-15(12-17)20-13-16(21(22,23)24)8-11-19(20)14-6-9-18(10-7-14)28(2,25)26/h3-13H,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene?
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene has a molecular weight of 406.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 16754445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).