1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene

C26H16F6O6S — CID 19987044

IUPAC1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H16F6O6S/c27-25(28,29)37-19-11-7-17(8-12-19)35-21-3-1-5-23(15-21)39(33,34)24-6-2-4-22(16-24)36-18-9-13-20(14-10-18)38-26(30,31)32/h1-16H
InChIKeyMGXJVOHOZBHLDK-UHFFFAOYSA-N
MW570.46 g/mol
LogP7.90
Rot. Bonds8

About 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene

1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene (PubChem CID 19987044) has the molecular formula C26H16F6O6S and a molecular weight of 570.46 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene
PubChem CID19987044
Molecular FormulaC26H16F6O6S
Molecular Weight570.46 g/mol
Exact Mass570.06
IUPAC Name1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H16F6O6S/c27-25(28,29)37-19-11-7-17(8-12-19)35-21-3-1-5-23(15-21)39(33,34)24-6-2-4-22(16-24)36-18-9-13-20(14-10-18)38-26(30,31)32/h1-16H
InChIKeyMGXJVOHOZBHLDK-UHFFFAOYSA-N
XLogP7.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene (CID 19987044) is 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene is O=S(=O)(c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene?
The InChIKey is MGXJVOHOZBHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O6S/c27-25(28,29)37-19-11-7-17(8-12-19)35-21-3-1-5-23(15-21)39(33,34)24-6-2-4-22(16-24)36-18-9-13-20(14-10-18)38-26(30,31)32/h1-16H.
What are the key properties of 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene?
1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene has a molecular weight of 570.46 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenoxy]-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 19987044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).