1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

C22H19F3O3S — CID 18996457

IUPAC1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H19F3O3S/c1-21(2,16-6-4-3-5-7-16)17-8-10-18(11-9-17)28-19-12-14-20(15-13-19)29(26,27)22(23,24)25/h3-15H,1-2H3
InChIKeyBEZXFPBVGOPLPN-UHFFFAOYSA-N
MW420.45 g/mol
LogP6.10
Rot. Bonds5

About 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (PubChem CID 18996457) has the molecular formula C22H19F3O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
PubChem CID18996457
Molecular FormulaC22H19F3O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H19F3O3S/c1-21(2,16-6-4-3-5-7-16)17-8-10-18(11-9-17)28-19-12-14-20(15-13-19)29(26,27)22(23,24)25/h3-15H,1-2H3
InChIKeyBEZXFPBVGOPLPN-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
US9771320, Example 13
CID 118220919
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
1,2-Difluoro-3-(4-methoxy-3-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394204
Benzene, 1-methyl-4-(4-(methylsulfonyl)phenoxy)-
CID 514880
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170
US9771320, Example 127
CID 118220718

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The IUPAC name of 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (CID 18996457) is 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.
What is the SMILES notation for 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The canonical SMILES for 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is CC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The InChIKey is BEZXFPBVGOPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O3S/c1-21(2,16-6-4-3-5-7-16)17-8-10-18(11-9-17)28-19-12-14-20(15-13-19)29(26,27)22(23,24)25/h3-15H,1-2H3.
What are the key properties of 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene has a molecular weight of 420.45 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is sourced from PubChem (CID 18996457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).