1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene

C20H12F6O4S — CID 18996451

IUPAC1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1)C(F)(F)F
InChIInChI=1S/C20H12F6O4S/c21-19(22,23)13-3-1-4-15(11-13)30-17-6-2-5-16(12-17)29-14-7-9-18(10-8-14)31(27,28)20(24,25)26/h1-12H
InChIKeyYHVZMPUJDPVXAW-UHFFFAOYSA-N
MW462.37 g/mol
LogP6.58
Rot. Bonds5

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

1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene (PubChem CID 18996451) has the molecular formula C20H12F6O4S and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene
PubChem CID18996451
Molecular FormulaC20H12F6O4S
Molecular Weight462.37 g/mol
Exact Mass462.04
IUPAC Name1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1)C(F)(F)F
InChIInChI=1S/C20H12F6O4S/c21-19(22,23)13-3-1-4-15(11-13)30-17-6-2-5-16(12-17)29-14-7-9-18(10-8-14)31(27,28)20(24,25)26/h1-12H
InChIKeyYHVZMPUJDPVXAW-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene?
The IUPAC name of 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene (CID 18996451) is 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene?
The canonical SMILES for 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene?
The InChIKey is YHVZMPUJDPVXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O4S/c21-19(22,23)13-3-1-4-15(11-13)30-17-6-2-5-16(12-17)29-14-7-9-18(10-8-14)31(27,28)20(24,25)26/h1-12H.
What are the key properties of 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene?
1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene has a molecular weight of 462.37 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[3-[4-(trifluoromethylsulfonyl)phenoxy]phenoxy]benzene is sourced from PubChem (CID 18996451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).