1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

C22H13F9O3S — CID 18996469

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H13F9O3S/c23-20(24,25)19(21(26,27)28,14-4-2-1-3-5-14)15-6-8-16(9-7-15)34-17-10-12-18(13-11-17)35(32,33)22(29,30)31/h1-13H
InChIKeyJQPYCGVCDIWCKF-UHFFFAOYSA-N
MW528.39 g/mol
LogP7.18
Rot. Bonds5

About 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene

1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (PubChem CID 18996469) has the molecular formula C22H13F9O3S and a molecular weight of 528.39 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
PubChem CID18996469
Molecular FormulaC22H13F9O3S
Molecular Weight528.39 g/mol
Exact Mass528.04
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H13F9O3S/c23-20(24,25)19(21(26,27)28,14-4-2-1-3-5-14)15-6-8-16(9-7-15)34-17-10-12-18(13-11-17)35(32,33)22(29,30)31/h1-13H
InChIKeyJQPYCGVCDIWCKF-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
US9771320, Example 13
CID 118220919
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
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
US9771320, Example 135
CID 118220760

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene (CID 18996469) is 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is O=S(=O)(c1ccc(Oc2ccc(C(c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
The InChIKey is JQPYCGVCDIWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F9O3S/c23-20(24,25)19(21(26,27)28,14-4-2-1-3-5-14)15-6-8-16(9-7-15)34-17-10-12-18(13-11-17)35(32,33)22(29,30)31/h1-13H.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene?
1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene has a molecular weight of 528.39 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene is sourced from PubChem (CID 18996469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).