1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene

C26H16F6O4S — CID 19987043

IUPAC1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H16F6O4S/c27-25(28,29)17-3-1-5-21(15-17)35-19-7-11-23(12-8-19)37(33,34)24-13-9-20(10-14-24)36-22-6-2-4-18(16-22)26(30,31)32/h1-16H
InChIKeyYMZGJDZIMPLRET-UHFFFAOYSA-N
MW538.47 g/mol
LogP8.14
Rot. Bonds6

About 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene

1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 19987043) has the molecular formula C26H16F6O4S and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
PubChem CID19987043
Molecular FormulaC26H16F6O4S
Molecular Weight538.47 g/mol
Exact Mass538.07
IUPAC Name1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H16F6O4S/c27-25(28,29)17-3-1-5-21(15-17)35-19-7-11-23(12-8-19)37(33,34)24-13-9-20(10-14-24)36-22-6-2-4-18(16-22)26(30,31)32/h1-16H
InChIKeyYMZGJDZIMPLRET-UHFFFAOYSA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene (CID 19987043) is 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The InChIKey is YMZGJDZIMPLRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O4S/c27-25(28,29)17-3-1-5-21(15-17)35-19-7-11-23(12-8-19)37(33,34)24-13-9-20(10-14-24)36-22-6-2-4-18(16-22)26(30,31)32/h1-16H.
What are the key properties of 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 538.47 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 19987043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).