1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene

C26H16F6O2S — CID 46187898

IUPAC1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H16F6O2S/c27-25(28,29)20-11-5-17(6-12-20)18-9-15-22(16-10-18)35(33,34)24-4-2-1-3-23(24)19-7-13-21(14-8-19)26(30,31)32/h1-16H
InChIKeyGJTRVPFUZMMVFS-UHFFFAOYSA-N
MW506.47 g/mol
LogP7.89
Rot. Bonds4

About 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene

1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene (PubChem CID 46187898) has the molecular formula C26H16F6O2S and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene
PubChem CID46187898
Molecular FormulaC26H16F6O2S
Molecular Weight506.47 g/mol
Exact Mass506.08
IUPAC Name1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H16F6O2S/c27-25(28,29)20-11-5-17(6-12-20)18-9-15-22(16-10-18)35(33,34)24-4-2-1-3-23(24)19-7-13-21(14-8-19)26(30,31)32/h1-16H
InChIKeyGJTRVPFUZMMVFS-UHFFFAOYSA-N
XLogP7.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1,2-Difluoro-4-(3,4-dimethylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10595453
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
1,2-Difluoro-4-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10832238
(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
US9771320, Example 7
CID 118212311
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-2-phenyl-vinyl]-benzene
CID 44388897
1,2-Difluoro-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394040
3-(3,4-Dimethylphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394150
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene (CID 46187898) is 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene is O=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene?
The InChIKey is GJTRVPFUZMMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O2S/c27-25(28,29)20-11-5-17(6-12-20)18-9-15-22(16-10-18)35(33,34)24-4-2-1-3-23(24)19-7-13-21(14-8-19)26(30,31)32/h1-16H.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene?
1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene has a molecular weight of 506.47 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene is sourced from PubChem (CID 46187898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).