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

C38H24F6O6S — CID 54033104

IUPAC1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene
SMILESO=S(=O)(c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1)c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C38H24F6O6S/c39-37(40,41)25-5-1-7-31(21-25)47-27-13-17-29(18-14-27)49-33-9-3-11-35(23-33)51(45,46)36-12-4-10-34(24-36)50-30-19-15-28(16-20-30)48-32-8-2-6-26(22-32)38(42,43)44/h1-24H
InChIKeyLHACKYWNLPYUJF-UHFFFAOYSA-N
MW722.66 g/mol
LogP11.73
Rot. Bonds10

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

1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene (PubChem CID 54033104) has the molecular formula C38H24F6O6S and a molecular weight of 722.66 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene
PubChem CID54033104
Molecular FormulaC38H24F6O6S
Molecular Weight722.66 g/mol
Exact Mass722.12
IUPAC Name1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene
SMILESO=S(=O)(c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1)c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C38H24F6O6S/c39-37(40,41)25-5-1-7-31(21-25)47-27-13-17-29(18-14-27)49-33-9-3-11-35(23-33)51(45,46)36-12-4-10-34(24-36)50-30-19-15-28(16-20-30)48-32-8-2-6-26(22-32)38(42,43)44/h1-24H
InChIKeyLHACKYWNLPYUJF-UHFFFAOYSA-N
XLogP11.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.66
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene?
The IUPAC name of 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene (CID 54033104) is 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene?
The canonical SMILES for 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene is O=S(=O)(c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1)c1cccc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene?
The InChIKey is LHACKYWNLPYUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F6O6S/c39-37(40,41)25-5-1-7-31(21-25)47-27-13-17-29(18-14-27)49-33-9-3-11-35(23-33)51(45,46)36-12-4-10-34(24-36)50-30-19-15-28(16-20-30)48-32-8-2-6-26(22-32)38(42,43)44/h1-24H.
What are the key properties of 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene?
1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene has a molecular weight of 722.66 g/mol, XLogP of 11.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene is sourced from PubChem (CID 54033104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).